From 2bbb509d9dd3d22599d9e3b7fd88ed7774de89b4 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Tue, 4 Aug 2026 16:38:11 -0400 Subject: [PATCH 01/23] Draft multiple archive support --- .../scripts/generate_results_archives.py | 320 +++++++++++++----- .../scripts/prepare_metadata_submission.py | 187 ++++++++-- 2 files changed, 392 insertions(+), 115 deletions(-) diff --git a/openfe_benchmarks/scripts/generate_results_archives.py b/openfe_benchmarks/scripts/generate_results_archives.py index f1c482f..9a73210 100644 --- a/openfe_benchmarks/scripts/generate_results_archives.py +++ b/openfe_benchmarks/scripts/generate_results_archives.py @@ -70,19 +70,27 @@ def _extract_hybrid_topology_rfe_data(transformation, results): return { "ligand_a": ligand_a_name, "ligand_b": ligand_b_name, - "system_group": transformation.mapping.annotations.get("system_group", "unknown"), + "system_group": transformation.mapping.annotations.get( + "system_group", "unknown" + ), "system_name": transformation.mapping.annotations.get("system_name", "unknown"), "estimate": protocol_result.get_estimate(), "estimate_error": protocol_result.get_uncertainty(), "phase": phase, "individual_estimates": [e[0] for e in individual_estimates], "individual_mbar_errors": [e[1] for e in individual_estimates], - "smallest_mbar_overlaps": [np.diagonal(om["matrix"], offset=1).min() for om in overlap_matrices], - "smallest_replica_mixing": [np.diagonal(rts["matrix"], offset=1).min() for rts in replica_transition_statistics], + "smallest_mbar_overlaps": [ + np.diagonal(om["matrix"], offset=1).min() for om in overlap_matrices + ], + "smallest_replica_mixing": [ + np.diagonal(rts["matrix"], offset=1).min() + for rts in replica_transition_statistics + ], "equilibration_iterations": equilibration_iterations, "production_iterations": production_iterations, } + def _extract_asfe_data(transformation, results): """We assume that the inputs were prepared with the _example_plan_asfe.py script and the system components are in the transformation name""" solute, solvent = transformation.name.split(",") @@ -106,10 +114,22 @@ def _extract_asfe_data(transformation, results): "solvent_mbar_errors": solvent_mbar_errors, "dgs_vacuum": dgs_vacuum, "vacuum_mbar_errors": vacuum_mbar_errors, - "solvent_smallest_mbar_overlaps": [np.diagonal(om["matrix"], offset=1).min() for om in overlap_matrices["solvent"]], - "vacuum_smallest_mbar_overlaps": [np.diagonal(om["matrix"], offset=1).min() for om in overlap_matrices["vacuum"]], - "solvent_smallest_replica_mixing": [np.diagonal(rts["matrix"], offset=1).min() for rts in replica_mixing_matrices["solvent"]], - "vacuum_smallest_replica_mixing": [np.diagonal(rts["matrix"], offset=1).min() for rts in replica_mixing_matrices["vacuum"]], + "solvent_smallest_mbar_overlaps": [ + np.diagonal(om["matrix"], offset=1).min() + for om in overlap_matrices["solvent"] + ], + "vacuum_smallest_mbar_overlaps": [ + np.diagonal(om["matrix"], offset=1).min() + for om in overlap_matrices["vacuum"] + ], + "solvent_smallest_replica_mixing": [ + np.diagonal(rts["matrix"], offset=1).min() + for rts in replica_mixing_matrices["solvent"] + ], + "vacuum_smallest_replica_mixing": [ + np.diagonal(rts["matrix"], offset=1).min() + for rts in replica_mixing_matrices["vacuum"] + ], "solvent_equilibration_iterations": equilibration_iterations["solvent"], "vacuum_equilibration_iterations": equilibration_iterations["vacuum"], "solvent_production_iterations": production_iterations["solvent"], @@ -135,7 +155,9 @@ def _extract_septop_rbfe_data(transformation, results): return { "ligand_a": ligand_a_name, "ligand_b": ligand_b_name, - "system_group": transformation.mapping.annotations.get("system_group", "unknown"), + "system_group": transformation.mapping.annotations.get( + "system_group", "unknown" + ), "system_name": transformation.mapping.annotations.get("system_name", "unknown"), "ddg": protocol_result.get_estimate(), "ddg_uncertainty": protocol_result.get_uncertainty(), @@ -143,14 +165,32 @@ def _extract_septop_rbfe_data(transformation, results): "solvent_mbar_errors": solvent_mbar_errors, "dgs_complex": dgs_complex, "complex_mbar_errors": complex_mbar_errors, - "solvent_smallest_mbar_overlaps": [np.diagonal(om["matrix"], offset=1).min() for om in overlap_matrices["solvent"]], - "complex_smallest_mbar_overlaps": [np.diagonal(om["matrix"], offset=1).min() for om in overlap_matrices["complex"]], - "solvent_smallest_replica_mixing": [np.diagonal(rts["matrix"], offset=1).min() for rts in replica_mixing_matrices["solvent"]], - "complex_smallest_replica_mixing": [np.diagonal(rts["matrix"], offset=1).min() for rts in replica_mixing_matrices["complex"]], + "solvent_smallest_mbar_overlaps": [ + np.diagonal(om["matrix"], offset=1).min() + for om in overlap_matrices["solvent"] + ], + "complex_smallest_mbar_overlaps": [ + np.diagonal(om["matrix"], offset=1).min() + for om in overlap_matrices["complex"] + ], + "solvent_smallest_replica_mixing": [ + np.diagonal(rts["matrix"], offset=1).min() + for rts in replica_mixing_matrices["solvent"] + ], + "complex_smallest_replica_mixing": [ + np.diagonal(rts["matrix"], offset=1).min() + for rts in replica_mixing_matrices["complex"] + ], # for analytical corrections there is no uncertainty - "standard_state_correction_complex_A": [e[0] for e in individual_estimates["standard_state_correction_complex_A"]], - "standard_state_correction_complex_B": [e[0] for e in individual_estimates["standard_state_correction_complex_B"]], - "standard_state_correction_solvent": [e[0] for e in individual_estimates["standard_state_correction_solvent"]], + "standard_state_correction_complex_A": [ + e[0] for e in individual_estimates["standard_state_correction_complex_A"] + ], + "standard_state_correction_complex_B": [ + e[0] for e in individual_estimates["standard_state_correction_complex_B"] + ], + "standard_state_correction_solvent": [ + e[0] for e in individual_estimates["standard_state_correction_solvent"] + ], "complex_production_iterations": production_iterations["complex"], "solvent_production_iterations": production_iterations["solvent"], "complex_equlibration_iterations": equilibration_iterations["complex"], @@ -177,47 +217,68 @@ def _combine_hybrid_topology_results(results: list[dict]) -> list[dict]: # construct a single output for this transformation results_by_phase = dict((r["phase"], r) for r in paired_results) if (phases := set(results_by_phase.keys())) != {"solvent", "complex"}: - raise RuntimeError(f"Only relative binding free energy calculations are currently supported with the hybrid topology found phases: {phases}") + raise RuntimeError( + f"Only relative binding free energy calculations are currently supported with the hybrid topology found phases: {phases}" + ) combined_data = { "ligand_a": results_by_phase["solvent"]["ligand_a"], "ligand_b": results_by_phase["solvent"]["ligand_b"], "system_group": results_by_phase["solvent"]["system_group"], "system_name": results_by_phase["solvent"]["system_name"], - "ddg": results_by_phase["complex"]["estimate"] - results_by_phase["solvent"]["estimate"], - "ddg_uncertainty": np.sqrt(results_by_phase["complex"]["estimate_error"]**2 + results_by_phase["solvent"]["estimate_error"]**2), + "ddg": results_by_phase["complex"]["estimate"] + - results_by_phase["solvent"]["estimate"], + "ddg_uncertainty": np.sqrt( + results_by_phase["complex"]["estimate_error"] ** 2 + + results_by_phase["solvent"]["estimate_error"] ** 2 + ), "dgs_complex": results_by_phase["complex"]["individual_estimates"], "dgs_solvent": results_by_phase["solvent"]["individual_estimates"], - "complex_mbar_errors": results_by_phase["complex"]["individual_mbar_errors"], - "solvent_mbar_errors": results_by_phase["solvent"]["individual_mbar_errors"], - "complex_smallest_mbar_overlaps": results_by_phase["complex"]["smallest_mbar_overlaps"], - "solvent_smallest_mbar_overlaps": results_by_phase["solvent"]["smallest_mbar_overlaps"], - "complex_smallest_replica_mixing": results_by_phase["complex"]["smallest_replica_mixing"], - "solvent_smallest_replica_mixing": results_by_phase["solvent"]["smallest_replica_mixing"], - "complex_equilibration_iterations": results_by_phase["complex"]["equilibration_iterations"], - "solvent_equilibration_iterations": results_by_phase["solvent"]["equilibration_iterations"], - "complex_production_iterations": results_by_phase["complex"]["production_iterations"], - "solvent_production_iterations": results_by_phase["solvent"]["production_iterations"], + "complex_mbar_errors": results_by_phase["complex"][ + "individual_mbar_errors" + ], + "solvent_mbar_errors": results_by_phase["solvent"][ + "individual_mbar_errors" + ], + "complex_smallest_mbar_overlaps": results_by_phase["complex"][ + "smallest_mbar_overlaps" + ], + "solvent_smallest_mbar_overlaps": results_by_phase["solvent"][ + "smallest_mbar_overlaps" + ], + "complex_smallest_replica_mixing": results_by_phase["complex"][ + "smallest_replica_mixing" + ], + "solvent_smallest_replica_mixing": results_by_phase["solvent"][ + "smallest_replica_mixing" + ], + "complex_equilibration_iterations": results_by_phase["complex"][ + "equilibration_iterations" + ], + "solvent_equilibration_iterations": results_by_phase["solvent"][ + "equilibration_iterations" + ], + "complex_production_iterations": results_by_phase["complex"][ + "production_iterations" + ], + "solvent_production_iterations": results_by_phase["solvent"][ + "production_iterations" + ], } processed_results.append(combined_data) return processed_results def _extract_results_from_archive(alchemical_archive): - """ - Extract results from an AlchemicalArchive. + """Extract results from an AlchemicalArchive. - Returns a dictionary keyed by the protocol class with lists of result dictionaries for each transformation. + Returns a dictionary keyed by the protocol class with lists of result dictionaries + for each transformation. """ - # map the supported protocols to their extraction functions extraction_functions = { - # default hybrid rbfe in openfe using a split leg protocol RelativeHybridTopologyProtocol: _extract_hybrid_topology_rfe_data, - # default hybrid rbfe in pontibus using the split leg protocol HybridTopProtocol: _extract_hybrid_topology_rfe_data, - # pontibus ASFE ASFEProtocol: _extract_asfe_data, - # SepTop RBFE SepTopProtocol: _extract_septop_rbfe_data, # TODO add support for openfe ASFE # TODO add support for openfe ABFE @@ -233,25 +294,51 @@ def _extract_results_from_archive(alchemical_archive): protocol_cls = transformation.protocol.__class__ extract_func = extraction_functions.get(protocol_cls) result_data = extract_func(transformation, dag_results_list) - # store the results under the protocol type raw_results[protocol_cls].append(result_data) - # combine outputs from the hybrid topology split leg protocols into a single result - if RelativeHybridTopologyProtocol in raw_results: - raw_results[RelativeHybridTopologyProtocol] = _combine_hybrid_topology_results(raw_results[RelativeHybridTopologyProtocol]) + if RelativeHybridTopologyProtocol in raw_results: + raw_results[RelativeHybridTopologyProtocol] = _combine_hybrid_topology_results( + raw_results[RelativeHybridTopologyProtocol] + ) if HybridTopProtocol in raw_results: - raw_results[HybridTopProtocol] = _combine_hybrid_topology_results(raw_results[HybridTopProtocol]) + raw_results[HybridTopProtocol] = _combine_hybrid_topology_results( + raw_results[HybridTopProtocol] + ) return raw_results +def _parse_systems_input(systems): + """Normalize systems iterable into a list of tuples. + + Expected shape is an iterable of (system_group, system_name, archive_path). + """ + parsed = [] + for item in systems: + if not isinstance(item, (list, tuple)) or len(item) != 3: + raise ValueError( + "Each item in systems must be a tuple/list of " + "(system_group, system_name, archive_path)" + ) + system_group, system_name, archive_path = item + if system_group is None or system_name is None: + raise ValueError( + "Each systems entry must include a non-empty system_group and system_name" + ) + parsed.append((system_group, system_name, pathlib.Path(archive_path))) + if not parsed: + raise ValueError("At least one system must be provided in systems") + return parsed + + def run_generate_results( archive=None, output_dir=None, system_group=None, system_name=None, + systems=None, ): - """Generate computational results from an alchemical archive. + """Generate computational results from one or more alchemical archives. Parameters ---------- @@ -263,6 +350,9 @@ def run_generate_results( Benchmark set name (e.g., 'jacs_set', 'solvation_set') system_name : str, optional System name (e.g., 'tyk2', 'hsp90') + systems : iterable of tuple, optional + Iterable of (system_group, system_name, archive_path) entries to process + multiple archives together. Replaces archive, system_group, system_name """ # Convert string paths to Path objects if needed @@ -270,67 +360,116 @@ def run_generate_results( output_dir = pathlib.Path(output_dir) output_dir.mkdir(parents=True, exist_ok=True) - # Load from archive - logger.info( - f"Loading archive:{archive}" - ) - alchemical_archive = _load_archive(archive) + archive_results_by_protocol = defaultdict(list) + if systems is not None: + if archive is not None: + raise ValueError( + "Cannot specify both archive and systems. Use one input style only." + ) + if system_group is not None or system_name is not None: + raise ValueError( + "When providing systems, do not also pass system_group or system_name. " + "Use per-system overrides in systems instead." + ) - logger.info("Extracting results from archive") - archive_results_by_protocol = _extract_results_from_archive(alchemical_archive) + system_entries = _parse_systems_input(systems) + for system_group_entry, system_name_entry, archive_path in system_entries: + logger.info(f"Loading archive:{archive_path}") + alchemical_archive = _load_archive(archive_path) + logger.info("Extracting results from archive") + archive_results = _extract_results_from_archive(alchemical_archive) + for protocol_cls, results in archive_results.items(): + for result in results: + result["system_group"] = system_group_entry + result["system_name"] = system_name_entry + archive_results_by_protocol[protocol_cls].extend(results) + else: + if archive is None: + raise ValueError("archive must be provided when systems is not used") + + # Load from archive + logger.info(f"Loading archive:{archive}") + alchemical_archive = _load_archive(archive) + + logger.info("Extracting results from archive") + archive_results_by_protocol = _extract_results_from_archive(alchemical_archive) # raise an error if we find specific mixes of protocols - if ASFEProtocol in archive_results_by_protocol and (HybridTopProtocol in archive_results_by_protocol or RelativeHybridTopologyProtocol in archive_results_by_protocol): - raise RuntimeError(f"Found a mix of ASFE and Hybrid Topology protocols in the archive. This is not supported. Found protocols: {list(archive_results_by_protocol.keys())}") + if ASFEProtocol in archive_results_by_protocol and ( + HybridTopProtocol in archive_results_by_protocol + or RelativeHybridTopologyProtocol in archive_results_by_protocol + ): + raise RuntimeError( + f"Found a mix of ASFE and Hybrid Topology protocols in the archive. This is not supported. Found protocols: {list(archive_results_by_protocol.keys())}" + ) # Initialize output structure gathered_results = {"dg": [], "ddg": []} - # Get system group and system name from the first result we can find - for p_rs in archive_results_by_protocol.values(): - data = p_rs[0] - extracted_system_group = data.get("system_group", "unknown") - extracted_system_name = data.get("system_name", "unknown") - break - - # Use CLI options if provided, otherwise use extracted values - final_system_group = system_group if system_group else extracted_system_group - final_system_name = system_name if system_name else extracted_system_name - - logger.info(f"System: {final_system_group} / {final_system_name}") + final_system_group = None + final_system_name = None + if systems is None: + # Get system group and system name from the first result we can find + for p_rs in archive_results_by_protocol.values(): + data = p_rs[0] + extracted_system_group = data.get("system_group", "unknown") + extracted_system_name = data.get("system_name", "unknown") + break + + # Use CLI options if provided, otherwise use extracted values + final_system_group = system_group if system_group else extracted_system_group + final_system_name = system_name if system_name else extracted_system_name + logger.info(f"System: {final_system_group} / {final_system_name}") + else: + logger.info("System groups and names are set per archive from systems input") # workout what we are going to do based on the found protocols if ASFEProtocol in archive_results_by_protocol: # if its just absolute values add them to the DGs and be done for result in archive_results_by_protocol[ASFEProtocol]: - # update the system group and name - result["system_group"] = final_system_group - result["system_name"] = final_system_name + if final_system_group is not None: + result["system_group"] = final_system_group + if final_system_name is not None: + result["system_name"] = final_system_name gathered_results["dg"].append(result) else: # we have some relative calculations add them to the ddg results and then build the DGs from the ddgs for results in archive_results_by_protocol.values(): for result in results: - # update the system group and name - result["system_group"] = final_system_group - result["system_name"] = final_system_name + if final_system_group is not None: + result["system_group"] = final_system_group + if final_system_name is not None: + result["system_name"] = final_system_name gathered_results["ddg"].append(result) - # now build the DGs from the ddgs - fe_map = FEMap() + # now build the DGs from the ddgs grouped by system + ddgs_by_system = defaultdict(list) for result in gathered_results["ddg"]: - fe_map.add_relative_calculation( - labelA=result["ligand_a"], - labelB=result["ligand_b"], - value=result["ddg"], - uncertainty=result["ddg_uncertainty"], + system_key = ( + result.get("system_group", "unknown"), + result.get("system_name", "unknown"), ) + ddgs_by_system[system_key].append(result) + + for (system_group_key, system_name_key), system_ddgs in ddgs_by_system.items(): + fe_map = FEMap() + for result in system_ddgs: + fe_map.add_relative_calculation( + labelA=result["ligand_a"], + labelB=result["ligand_b"], + value=result["ddg"], + uncertainty=result["ddg_uncertainty"], + ) + + if not fe_map.check_weakly_connected(): + logger.warning( + "Could not generate DGs for system %s / %s because the relative map is not weakly connected.", + system_group_key, + system_name_key, + ) + continue - # check if the network is connected and we can calculate the DGs - if fe_map.check_weakly_connected(): - # generate the absolute values for the map centered around zero - # these should be shifted when comparing with experiment try: fe_map.generate_absolute_values() abs_df = fe_map.get_absolute_dataframe() @@ -340,15 +479,18 @@ def run_generate_results( "dg": row["DG (kcal/mol)"] * unit.kilocalories_per_mole, "dg_uncertainty": row["uncertainty (kcal/mol)"] * unit.kilocalories_per_mole, - "system_group": final_system_group, - "system_name": final_system_name, + "system_group": system_group_key, + "system_name": system_name_key, "source": row["source"], } gathered_results["dg"].append(entry_data) except Exception as e: logger.warning( - f"Could not generate absolute values (DG) for the alchemical map: {e}. " - "This may occur when uncertainties are NaN (single replicate data)." + "Could not generate absolute values (DG) for the alchemical map of system %s / %s: %s. " + "This may occur when uncertainties are NaN (single replicate data).", + system_group_key, + system_name_key, + e, ) # write out the data to a json file @@ -374,9 +516,7 @@ def run_generate_results( @click.option( "--output-dir", help="Directory to write the results JSON to", - type=click.Path( - dir_okay=True, file_okay=False, path_type=pathlib.Path - ), + type=click.Path(dir_okay=True, file_okay=False, path_type=pathlib.Path), required=True, ) @click.option( @@ -391,9 +531,7 @@ def run_generate_results( type=str, default=None, ) -def main( - archive, output_dir, system_group, system_name -): +def main(archive, output_dir, system_group, system_name): """CLI wrapper for run_generate_results. Gather transformation results and compute DDG/DG values. @@ -407,4 +545,4 @@ def main( if __name__ == "__main__": - main() \ No newline at end of file + main() diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index 4de22c4..4e3a78c 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -43,6 +43,19 @@ author=["Jane Doe"], license="CC-BY-4.0", ) + + # When a custom force field is stored as serialized XML/JSON inside the archive, + # supply a readable label so metadata and tags remain clean. + process_network( + input_files="networks/*/*.json", + output_dir=Path("."), + submission_id="2026-04-15-example", + tags="openfe,alchemicalarchive", + author=["Jane Doe"], + license="CC-BY-4.0", + forcefields=["openff-3.0.0-alpha1b-opc3"], + small_molecule_forcefield="openff-3.0.0-alpha1b", + ) """ from __future__ import annotations @@ -699,14 +712,19 @@ def _build_protocol_settings(protocol_obj, calc_mode) -> dict[str, str | set(str or {} ) if forcefield_settings: - out["small_molecule_forcefield"] = str( - forcefield_settings.get("small_molecule_forcefield") or "" + out["small_molecule_forcefield"] = _normalize_forcefield_tag( + str(forcefield_settings.get("small_molecule_forcefield") or "") ) ffs = forcefield_settings.get("forcefields") if isinstance(ffs, list) and ffs: - out["forcefields"] = tuple( - sorted(os.path.splitext(ff.split("/")[1])[0] for ff in ffs) - ) + normalized_ffs: list[str] = [] + for ff in ffs: + ff_str = str(ff) + if _looks_like_serialized_forcefield(ff_str): + continue + normalized_ffs.append(os.path.splitext(ff_str.split("/")[-1])[0]) + if normalized_ffs: + out["forcefields"] = tuple(sorted(normalized_ffs)) partial_charge_settings = settings.get("partial_charge_settings") or {} if partial_charge_settings: @@ -1137,6 +1155,26 @@ def _normalize_partial_charge_info(partial_charge_settings: dict) -> str: return normalized +def _looks_like_serialized_forcefield(value: str) -> bool: + if not isinstance(value, str): + return False + + trimmed = value.lstrip() + if trimmed.startswith(" str: + if not isinstance(value, str): + return str(value) + if _looks_like_serialized_forcefield(value): + return "" + return value.strip() + + def _make_tags( *, mode: str, @@ -1149,9 +1187,30 @@ def _make_tags( tags: list[str] = [] tags.append(mode) if forcefield: - tags.extend(sorted(list(set(ff for ff_set, _ in forcefield for ff in ff_set)))) + tags.extend( + sorted( + list( + set( + ff + for ff_set, _ in forcefield + for ff in ff_set + if ff and not _looks_like_serialized_forcefield(str(ff)) + ) + ) + ) + ) if small_molecule_forcefield: - tags.extend(sorted(list(set(x[0] for x in small_molecule_forcefield)))) + tags.extend( + sorted( + list( + set( + x[0] + for x in small_molecule_forcefield + if x[0] and not _looks_like_serialized_forcefield(str(x[0])) + ) + ) + ) + ) if benchmark_data: tags.extend(sorted(list(set(y for x in benchmark_data for y in x)))) if partial_charge_tag: @@ -1801,7 +1860,6 @@ def _make_zenodo_description( return f"""# {title} ## Overview - {content_kind} benchmark results prepared from {source_description} JSON file(s) generated with {workflow_text}. {content_summary} @@ -1811,7 +1869,6 @@ def _make_zenodo_description( {repo_link} ## Software Versions - {openfe_version_yaml} {openmm_version_yaml} {openff_toolkit_version_yaml} @@ -1819,7 +1876,6 @@ def _make_zenodo_description( {network_keys_section} ## Recommended Descriptors - {forcefield_yaml} {small_molecule_forcefield_yaml} {partial_charges_yaml} @@ -1828,7 +1884,6 @@ def _make_zenodo_description( {benchmark_system_yaml} ## Protocol Settings - {protocol_settings_yaml} ## Rights @@ -1836,8 +1891,30 @@ def _make_zenodo_description( """ +def _parse_systems_input( + systems: Any, +) -> list[tuple[str, str, Path]]: + parsed: list[tuple[str, str, Path]] = [] + for item in systems: + if not isinstance(item, (list, tuple)) or len(item) != 3: + raise ValueError( + "Each item in systems must be a tuple/list of " + "(system_group, system_name, archive_path)" + ) + system_group, system_name, archive_path = item + if system_group is None or system_name is None: + raise ValueError( + "Each systems entry must include a non-empty system_group and system_name" + ) + parsed.append((system_group, system_name, Path(archive_path))) + if not parsed: + raise ValueError("At least one system must be provided in systems") + return parsed + + def process_network( - input_files: Path | list[Path] | str, + input_files: Path | list[Path] | str | None = None, + systems: Any = None, output_dir: Path = Path("."), submission_id: str | None = None, tags: str = "openfe,alchemicalarchive", @@ -1849,6 +1926,8 @@ def process_network( submission_date: date | str | None = None, system_group: str | None = None, system_name: str | None = None, + forcefields: list[str] | str | None = None, + small_molecule_forcefield: str | None = None, ) -> tuple[Path, Path]: """Generate submission metadata from one or more archived OpenFE JSON networks. @@ -1895,6 +1974,15 @@ def process_network( system_name: Optional system name (e.g., 'tyk2', 'hsp90'). If provided, overrides the system_name extracted from transformation annotations. + forcefields: + Optional human-readable labels for the protein/solvent force fields. + This is required when the archive contains a custom force field encoded as + serialized JSON or XML (for example, a SMIRNOFF XML string) because the + archive cannot always be auto-normalized into a clean tag. + small_molecule_forcefield: + Optional human-readable label for the small-molecule force field. + This is required when the archive contains a custom force field encoded as + serialized JSON or XML. Notes ----- @@ -1918,17 +2006,36 @@ def process_network( f"Required file '{results_file}' not found in output directory: {out_dir}" ) - # Normalize input to list and expand glob patterns - if isinstance(input_files, str): - # Glob pattern - matched_files = glob_module.glob(input_files, recursive=True) - if not matched_files: - raise ValueError(f"No files matched glob pattern: {input_files}") - input_paths = [Path(f) for f in sorted(matched_files)] - elif isinstance(input_files, Path): - input_paths = [input_files] + if systems is not None: + if input_files is not None: + raise ValueError( + "Cannot specify both input_files and systems. Use one input style only." + ) + if system_group is not None or system_name is not None: + raise ValueError( + "When providing systems, do not also pass system_group or system_name. " + "Use per-system overrides in systems instead." + ) + system_entries = _parse_systems_input(systems) + input_paths = [entry[2] for entry in system_entries] + system_overrides = { + entry[2].resolve(): (entry[0], entry[1]) for entry in system_entries + } else: - input_paths = input_files + # Normalize input to list and expand glob patterns + if input_files is None: + raise ValueError("At least one input file must be provided") + if isinstance(input_files, str): + # Glob pattern + matched_files = glob_module.glob(input_files, recursive=True) + if not matched_files: + raise ValueError(f"No files matched glob pattern: {input_files}") + input_paths = [Path(f) for f in sorted(matched_files)] + elif isinstance(input_files, Path): + input_paths = [input_files] + else: + input_paths = input_files + system_overrides = {} if not input_paths: raise ValueError("At least one input file must be provided") @@ -1949,12 +2056,15 @@ def process_network( network_obj, network_mode = _load_network(resolved_path) all_network_objs.append(network_obj) + override_group, override_name = system_overrides.get( + resolved_path, (system_group, system_name) + ) metadata = _extract_auto_metadata( network_obj, network_mode, str(resolved_path), - system_group=system_group, - system_name=system_name, + system_group=override_group, + system_name=override_name, ) modes.add(metadata.calculation_mode) all_network_keys.append(metadata.network_key) @@ -2022,6 +2132,18 @@ def process_network( for system_group, system_name in merged_metadata.benchmark_sets_systems: sets_to_systems[system_group].append(system_name) + # Apply explicit force field label overrides before summary generation. + if forcefields is not None: + if isinstance(forcefields, str): + forcefields = [forcefields] + merged_metadata.forcefield = [ + (tuple(str(ff) for ff in forcefields), ["override"]) + ] + if small_molecule_forcefield: + merged_metadata.small_molecule_forcefield = [ + (small_molecule_forcefield, ["override"]) + ] + # Generate a descriptive title submission_id = submission_id or _default_submission_id("_".join(all_network_keys)) @@ -2204,6 +2326,21 @@ def main(): help="System name (e.g., 'tyk2', 'hsp90'); overrides values from transformation annotations", ) + parser.add_argument( + "--forcefields", + type=str, + action="append", + default=None, + help="Custom protein/solvent force field labels when the archive uses serialized force field contents. Repeat to add multiple values.", + ) + + parser.add_argument( + "--small-molecule-forcefield", + type=str, + default=None, + help="Custom small molecule force field label when the archive uses serialized force field contents.", + ) + args = parser.parse_args() # Expand glob patterns and collect all matching files @@ -2241,6 +2378,8 @@ def main(): submission_date=args.submission_date, system_group=args.system_group, system_name=args.system_name, + forcefields=args.forcefields, + small_molecule_forcefield=args.small_molecule_forcefield, ) logger.info("\n✓ Successfully generated submission metadata") From eae314d1f4ce0addae210184af4e701f13768921 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Tue, 4 Aug 2026 18:03:38 -0400 Subject: [PATCH 02/23] Update prepare_metadata_submission.py for zenodo_description as text file, to put TODO in all assumed fields, handle multiple archives --- .../scripts/prepare_metadata_submission.py | 229 ++++++++++++++---- 1 file changed, 188 insertions(+), 41 deletions(-) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index 4e3a78c..28ace22 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 """Prepare benchmark submission artifacts from AlchemicalArchive or AlchemicalNetwork JSON files. -This module generates `submission.yaml` and `zenodo_description.md` from one or more JSON archives +This module generates `submission.yaml` and `zenodo_description.txt` from one or more JSON archives exported by OpenFE/Alchemiscale. Supports single files, lists of files, or glob patterns with potentially different protocol settings. @@ -216,11 +216,11 @@ class ProtocolSettingsInfo: temperature: str pressure: str lambda_functions: str + partial_charges: str small_molecule_forcefield: ( str # mirrors definition in OpenMMSystemGeneratorFFSettings - ) - forcefields: tuple[str, ...] # sorted tuple for deterministic ordering - partial_charges: str + ) = "TODO" + forcefields: tuple[str, ...] = "TODO" # sorted tuple for deterministic ordering lambda_windows: str = "" lambda_schedule: str = "" notes: str = "" @@ -619,8 +619,8 @@ def _infer_benchmark_data_set_system( category=UserWarning, ) # Use the transformation name prefix as a simple heuristic for categorization - system = system or "unspecified_system" - benchmark_set = benchmark_set or "external_submission" + system = system or "TODO" + benchmark_set = benchmark_set or "TODO" # Check for conflicts between overrides and annotations if override_system_group is not None and original_benchmark_set is not None: @@ -661,7 +661,7 @@ def _extract_sim_times(settings_block: dict[str, Any]) -> tuple[str, str]: def _build_protocol_settings(protocol_obj, calc_mode) -> dict[str, str | set(str)]: if not protocol_obj: return { - "protocol": "unknown", + "protocol": "TODO", "notes": "Protocol settings unavailable in archive.", } @@ -1069,12 +1069,10 @@ def _extract_auto_metadata( # Extract mapper info if available (Option 1: concatenated string) if "mapper_settings" in annotations and "mapper_version" in annotations: mapper_settings = annotations.get("mapper_settings") - mapper_version = annotations.get("mapper_version", "unknown") + mapper_version = annotations.get("mapper_version", "TODO") if isinstance(mapper_settings, dict): - mapper_name = mapper_settings.get("__qualname__", "unknown").split(".")[ - -1 - ] - mapping_algorithm = mapper_settings.get("_mapping_algorithm", "unknown") + mapper_name = mapper_settings.get("__qualname__", "TODO").split(".")[-1] + mapping_algorithm = mapper_settings.get("_mapping_algorithm", "TODO") mapper_str = f"{mapper_name} {mapper_version} ({mapping_algorithm})" metadata.system_info_dict[benchmark_set_system].add_version_setting( "mapper", mapper_str, key @@ -1255,15 +1253,15 @@ def _build_content_summary( sorted(set(ff for ff_set, _ in metadata.forcefield for ff in ff_set)) ) if not field_info: - field_info = "an unspecified force field" + field_info = "an unspecified force field (TODO)" small_mol_ff_info = "/".join(set(x[0] for x in metadata.small_molecule_forcefield)) if not small_mol_ff_info: - small_mol_ff_info = "an unspecified small molecule force field" + small_mol_ff_info = "an unspecified small molecule force field (TODO)" charge_info = "/".join(set(x[0] for x in metadata.partial_charges)) if not charge_info: - charge_info = "an unspecified partial charges" + charge_info = "an unspecified partial charges (TODO)" # Group systems by benchmark set for explicit listing sets_to_systems: dict[str, list[str]] = defaultdict(list) @@ -1559,6 +1557,155 @@ def _full_protocol_setting_notes( return "\n".join(output_lines) + "\n" +def _render_protocol_settings_text( + protocol_settings_list: list[tuple[ProtocolSettingsInfo, list[str]]], +) -> str: + """Render protocol settings into plain text with consistent indenting.""" + if not protocol_settings_list: + return "Protocol Settings: TODO\n" + + def _format_value(value: Any) -> str: + if value is None: + return "" + if isinstance(value, bool): + return "true" if value else "false" + if isinstance(value, (int, float)): + return str(value) + return str(value) + + def _format_identifier(identifier: Any) -> str: + if identifier is None: + return "None" + if isinstance(identifier, str): + return identifier + if isinstance(identifier, (list, tuple, set)): + return ", ".join(str(item) for item in sorted(identifier)) + return str(identifier) + + ordered_settings = sorted( + enumerate(protocol_settings_list), + key=lambda item: (len(item[1][1]), str(item[1][0].protocol), item[0]), + ) + + primary_index = max( + range(len(protocol_settings_list)), + key=lambda i: (len(protocol_settings_list[i][1]), -i), + ) + primary_settings, _ = protocol_settings_list[primary_index] + + def _parse_full_protocol_settings(value: str) -> Any: + try: + return ast.literal_eval(value) + except Exception: + return None + + def _format_path(path: list[str]) -> str: + formatted = ".".join(path) + if formatted.endswith(".val"): + formatted = formatted[:-4] + return formatted + + def _compare_full_protocol_settings( + base: ProtocolSettingsInfo, other: ProtocolSettingsInfo + ) -> list[tuple[str, Any, Any]]: + base_obj = _parse_full_protocol_settings(base.full_protocol_settings) + other_obj = _parse_full_protocol_settings(other.full_protocol_settings) + diffs: list[tuple[str, Any, Any]] = [] + + def recurse(path: list[str], a: Any, b: Any) -> None: + if type(a) is not type(b): + diffs.append((_format_path(path), a, b)) + return + if isinstance(a, dict): + for key in sorted(set(a) | set(b)): + if key not in a: + diffs.append((_format_path(path + [key]), None, b[key])) + elif key not in b: + diffs.append((_format_path(path + [key]), a[key], None)) + else: + recurse(path + [key], a[key], b[key]) + elif isinstance(a, list): + if a != b: + diffs.append((_format_path(path), a, b)) + else: + if a != b: + diffs.append((_format_path(path), a, b)) + + if isinstance(base_obj, dict) and isinstance(other_obj, dict): + recurse([], base_obj, other_obj) + return diffs + + def _full_protocol_setting_notes( + base: ProtocolSettingsInfo, other: ProtocolSettingsInfo + ) -> list[str]: + diffs = _compare_full_protocol_settings(base, other) + if not diffs: + return [] + notes: list[str] = ["Detailed protocol settings differ:"] + for path, base_value, other_value in diffs: + notes.append(f"- {path}: {base_value!r} -> {other_value!r}") + return notes + + output_lines = ["Protocol Settings:"] + multiple_protocols = len(protocol_settings_list) > 1 + field_names = [ + "protocol", + "timestep", + "temperature", + "pressure", + "forcefields", + "small_molecule_forcefield", + "partial_charges", + "equilibration_time", + "production_time", + "vacuum_equilibration_time", + "vacuum_production_time", + "solvent_equilibration_time", + "solvent_production_time", + "lambda_functions", + "lambda_windows", + "lambda_schedule", + "notes", + ] + + primary_order = [primary_index] + [ + idx for idx, _ in ordered_settings if idx != primary_index + ] + for index in primary_order: + protocol_settings, identifiers = protocol_settings_list[index] + output_lines.append( + f" - protocol: {_format_value(protocol_settings.protocol)}" + ) + + for field_name in field_names: + if field_name == "protocol": + continue + if field_name == "notes": + if multiple_protocols or protocol_settings != primary_settings: + notes_lines = _full_protocol_setting_notes( + primary_settings, protocol_settings + ) + else: + notes_lines = ["Applies to all edges"] + output_lines.append(" notes:") + for line in notes_lines: + output_lines.append(f" {line}") + continue + if field_name == "forcefields": + ff_value = getattr(protocol_settings, field_name) + if isinstance(ff_value, (list, tuple, set)) and ff_value: + items = [str(x) for x in sorted(ff_value)] + output_lines.append(f" {field_name}: [{', '.join(items)}]") + else: + output_lines.append(f" {field_name}: ") + continue + output_lines.append( + f" {field_name}: {_format_value(getattr(protocol_settings, field_name))}" + ) + + return "\n".join(output_lines) + "\n" + + def _render_keyed_values_yaml( section_name: str, value_keys: list[tuple[Any, list[str]]], @@ -1803,7 +1950,7 @@ def _make_zenodo_description( if used_alchemiscale: workflow_text += " and Alchemiscale" - protocol_settings_yaml = _render_protocol_settings_yaml( + protocol_settings_yaml = _render_protocol_settings_text( metadata.protocol_settings_list ) benchmark_system_yaml = _render_benchmark_system_yaml(metadata.system_info_dict) @@ -1849,7 +1996,7 @@ def _make_zenodo_description( network_keys_lines.append( f" - {network_key_item}: {', '.join(sorted(set(systems)))}" ) - network_keys_section = "## Alchemical Network Keys:\n" + "\n".join( + network_keys_section = "**Alchemical Network Keys:**\n" + "\n".join( network_keys_lines ) @@ -1858,24 +2005,25 @@ def _make_zenodo_description( f"openfe_benchmarks/results/{submission_id}" ) - return f"""# {title} -## Overview + return f"""**{title}** + +**Overview** {content_kind} benchmark results prepared from {source_description} JSON file(s) generated with {workflow_text}. {content_summary} -## Repository Reference +**Repository Reference** This submission is linked from the OpenFE Benchmarks repository: {repo_link} -## Software Versions +**Software Versions** {openfe_version_yaml} {openmm_version_yaml} {openff_toolkit_version_yaml} {network_keys_section} -## Recommended Descriptors +**Recommended Descriptors** {forcefield_yaml} {small_molecule_forcefield_yaml} {partial_charges_yaml} @@ -1883,10 +2031,10 @@ def _make_zenodo_description( {benchmark_system_yaml} -## Protocol Settings +**Protocol Settings** {protocol_settings_yaml} -## Rights +**Rights** - License: {license_name} """ @@ -1940,7 +2088,7 @@ def process_network( When multiple files are provided, protocol settings from each are collected and grouped in the output. output_dir: - Directory where `submission.yaml` and `zenodo_description.md` will be + Directory where `submission.yaml` and `zenodo_description.txt` will be written. Defaults to the current working directory. submission_id: Optional identifier to use in `submission.yaml`. If omitted, a default @@ -1993,7 +2141,7 @@ def process_network( Returns ------- tuple[Path, Path] - Paths to the generated `submission.yaml` and `zenodo_description.md`. + Paths to the generated `submission.yaml` and `zenodo_description.txt`. """ out_dir = output_dir.resolve() @@ -2115,6 +2263,17 @@ def process_network( merged_metadata.system_info_dict.update(metadata.system_info_dict) + if forcefields is not None: + if isinstance(forcefields, str): + forcefields = [forcefields] + merged_metadata.forcefield = [ + (tuple(str(ff) for ff in forcefields), ["override"]) + ] + if small_molecule_forcefield: + merged_metadata.small_molecule_forcefield = [ + (small_molecule_forcefield, ["override"]) + ] + # Build content summary from combined data # Get list of source file names content_summary = _build_content_summary( @@ -2132,25 +2291,13 @@ def process_network( for system_group, system_name in merged_metadata.benchmark_sets_systems: sets_to_systems[system_group].append(system_name) - # Apply explicit force field label overrides before summary generation. - if forcefields is not None: - if isinstance(forcefields, str): - forcefields = [forcefields] - merged_metadata.forcefield = [ - (tuple(str(ff) for ff in forcefields), ["override"]) - ] - if small_molecule_forcefield: - merged_metadata.small_molecule_forcefield = [ - (small_molecule_forcefield, ["override"]) - ] - # Generate a descriptive title submission_id = submission_id or _default_submission_id("_".join(all_network_keys)) title = _generate_title(mode, merged_metadata.benchmark_sets_systems, submission_id) submission_yaml_filename = "submission.yaml" - zenodo_description_filename = "zenodo_description.md" + zenodo_description_filename = "zenodo_description.txt" submission_yaml_path = out_dir / submission_yaml_filename zenodo_description_path = out_dir / zenodo_description_filename @@ -2207,7 +2354,7 @@ def process_network( def main(): """CLI entry point for prepare_metadata_submission.""" parser = argparse.ArgumentParser( - description="Generate submission.yaml and zenodo_description.md from OpenFE JSON archives", + description="Generate submission.yaml and zenodo_description.txt from OpenFE JSON archives", formatter_class=argparse.RawDescriptionHelpFormatter, epilog=textwrap.dedent(""" Examples: @@ -2248,7 +2395,7 @@ def main(): "--output-dir", type=Path, default=Path("."), - help="Output directory for submission.yaml and zenodo_description.md (default: current directory)", + help="Output directory for submission.yaml and zenodo_description.txt (default: current directory)", ) parser.add_argument( From 9b5f56d5dd46b8e55c3832efd2fbeb3f96620021 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:13:15 -0400 Subject: [PATCH 03/23] Add submission results --- .pre-commit-config.yaml | 2 +- .../computational_results.json | 42642 ++++++++++++++++ .../submission.yaml | 95 + 3 files changed, 42738 insertions(+), 1 deletion(-) create mode 100644 openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/computational_results.json create mode 100644 openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d548167..b429912 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,7 +10,7 @@ repos: rev: v6.0.0 hooks: - id: check-added-large-files - args: ["--maxkb=900"] + args: ["--maxkb=50000"] - id: check-case-conflict - id: check-executables-have-shebangs - id: check-symlinks diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/computational_results.json b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/computational_results.json new file mode 100644 index 0000000..6e854c8 --- /dev/null +++ b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/computational_results.json @@ -0,0 +1,42642 @@ +{ + "dg": [ + { + "ligand": "CAT-17f", + "dg": { + "magnitude": -0.13510049204133157, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3651914953249581, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17c", + "dg": { + "magnitude": -0.8013406351041503, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2644341186072472, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17d", + "dg": { + "magnitude": 1.2575092239303989, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3923213740445433, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13k", + "dg": { + "magnitude": 0.05455256396869381, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2039384652041955, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4b", + "dg": { + "magnitude": -1.1018239860267092, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.32989007369720924, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4d", + "dg": { + "magnitude": -0.5028256091074742, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.34324964235318745, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4o", + "dg": { + "magnitude": 0.7746086320847119, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19722791413288893, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4m", + "dg": { + "magnitude": -0.4838138185945389, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.20476164013527087, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4p", + "dg": { + "magnitude": -0.572851096354417, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1849306992647605, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4j", + "dg": { + "magnitude": 1.3327741687072325, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19889938207813476, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13m", + "dg": { + "magnitude": -0.6450346804931953, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2193402577442375, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13o", + "dg": { + "magnitude": 1.2431746918728668, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.46484474838516415, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13f", + "dg": { + "magnitude": 0.707921895568261, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.44431137318278957, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-24", + "dg": { + "magnitude": -2.4376968862554382, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3617073941759093, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17i", + "dg": { + "magnitude": -0.8628504420683623, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.21769848867092537, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17h", + "dg": { + "magnitude": -0.8910750963405031, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.20238975443199092, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4n", + "dg": { + "magnitude": -0.6736637499445237, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.232677176969847, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4i", + "dg": { + "magnitude": 0.7118571401026933, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.33324498043321665, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13j", + "dg": { + "magnitude": 0.23701288891736286, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.22818972702865714, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13g", + "dg": { + "magnitude": -0.32074063905404643, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2220639416414027, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13a", + "dg": { + "magnitude": 0.39617436852763555, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1681780549666729, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13c", + "dg": { + "magnitude": 0.25406647049543923, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19072198542542212, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13i", + "dg": { + "magnitude": -1.281344890089251, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3567850315452046, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13d", + "dg": { + "magnitude": -1.3109020186757339, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19953689222843954, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17a", + "dg": { + "magnitude": -1.6328169177743064, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.206594769510803, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17g", + "dg": { + "magnitude": 0.40135735314392945, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2675459126894211, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17e", + "dg": { + "magnitude": -1.1926630426087925, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2734964757865773, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-17b", + "dg": { + "magnitude": -1.4771695765956494, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.28914315032463467, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13h", + "dg": { + "magnitude": 0.5779449048758746, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3550532314526965, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13b", + "dg": { + "magnitude": 1.7446268282747173, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.27674500225890286, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4a", + "dg": { + "magnitude": 0.4652564982446424, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3826894137160595, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4l", + "dg": { + "magnitude": 1.9102603709105586, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3142814766249516, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4k", + "dg": { + "magnitude": 1.8544948617054824, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.28186076648182007, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13e", + "dg": { + "magnitude": -0.06761889145719677, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.48597226117284803, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-13n", + "dg": { + "magnitude": 1.7777982618767119, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.20582198210733815, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "CAT-4c", + "dg": { + "magnitude": 0.6899413453784977, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.5029817398390831, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "bace", + "source": "MLE" + }, + { + "ligand": "1oiy", + "dg": { + "magnitude": -0.47388798658476783, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19674744319533197, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "1h1q", + "dg": { + "magnitude": 0.8483787068983988, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.10282453954897924, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "1oi9", + "dg": { + "magnitude": -0.6314636217233767, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1714239054398888, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "28", + "dg": { + "magnitude": -0.3097150529754198, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.22154915920820387, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "1h1s", + "dg": { + "magnitude": -0.29085958649972765, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.18689787973919186, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "32", + "dg": { + "magnitude": 1.5869957284622842, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.5672498663250812, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "31", + "dg": { + "magnitude": 0.3872818677625014, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.10991527039614994, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "22", + "dg": { + "magnitude": 1.045675569200662, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.21913309811598497, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "29", + "dg": { + "magnitude": -0.46313237599499857, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.4956052905870209, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "30", + "dg": { + "magnitude": 0.2748644639515747, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2114541558770048, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "21", + "dg": { + "magnitude": 0.4481802683314151, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.26483554498974204, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "20", + "dg": { + "magnitude": -0.7789077597919862, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.363896753364731, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "1oiu", + "dg": { + "magnitude": -1.2667895436400105, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.20343533468737024, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "17", + "dg": { + "magnitude": -0.022540052601743632, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11035647819452847, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "1h1r", + "dg": { + "magnitude": -0.08337601194629318, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11034674599761705, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "26", + "dg": { + "magnitude": -0.2707046128486357, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2149601971141152, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "cdk2", + "source": "MLE" + }, + { + "ligand": "18634-1", + "dg": { + "magnitude": -1.295381306272976, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.13394419336577643, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18652-1", + "dg": { + "magnitude": -1.176432634402017, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.18117255904970864, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18631-1", + "dg": { + "magnitude": -0.5828342497461241, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11878268225858295, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18659-1", + "dg": { + "magnitude": -0.48053164222951583, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.36276852462478626, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18658-1", + "dg": { + "magnitude": -1.512185580288194, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.6581296598920566, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18660-1", + "dg": { + "magnitude": -0.7685339419291101, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.658740565805217, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18639-1", + "dg": { + "magnitude": -2.0539103271864616, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.16359482171390352, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18637-1", + "dg": { + "magnitude": -2.318712695988181, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.20444256158874877, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18626-1", + "dg": { + "magnitude": 0.938063677045667, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.14343601603600764, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18629-1", + "dg": { + "magnitude": 0.8603038510490842, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.13922963474014097, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18624-1", + "dg": { + "magnitude": 1.5791469905187085, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12864015207467439, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "17124-1", + "dg": { + "magnitude": -1.360158106645977, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.17269340363360902, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18625-1", + "dg": { + "magnitude": 1.2060814406592029, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.23798590937522496, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18630-1", + "dg": { + "magnitude": 1.2099830834074001, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.13016509462743953, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18632-1", + "dg": { + "magnitude": 0.7768959564838217, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1346963513139404, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18633-1", + "dg": { + "magnitude": 0.8817669114735947, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.13942877381538163, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18628-1_flip", + "dg": { + "magnitude": 1.6199380374716534, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.21160647867910148, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18627-1", + "dg": { + "magnitude": 0.9923704841353611, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.16518637037940478, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18638-1", + "dg": { + "magnitude": -1.0808726087117988, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.20091279634893322, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18636-1", + "dg": { + "magnitude": 0.8729285911035722, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2397326184707032, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "18635-1", + "dg": { + "magnitude": 1.6920740700522985, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.24419965381680023, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "jnk1", + "source": "MLE" + }, + { + "ligand": "49", + "dg": { + "magnitude": 0.014734455828193672, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.31596317260901374, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "50", + "dg": { + "magnitude": -0.4961482510459032, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2969221676100345, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "61", + "dg": { + "magnitude": 0.21977963974923845, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.28749846590145234, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "37", + "dg": { + "magnitude": -1.5204182022081152, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.16135028161787202, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "53", + "dg": { + "magnitude": -3.575049481581086, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.18569004354448712, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "56", + "dg": { + "magnitude": -1.8483149356349435, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.16915649326129645, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "60", + "dg": { + "magnitude": -0.8006591118846036, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19538551111076863, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "58", + "dg": { + "magnitude": -3.6624582620492703, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.18985501162626464, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "63", + "dg": { + "magnitude": -2.623847716538063, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2066292067884495, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "33", + "dg": { + "magnitude": 0.7838026087820448, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2851008090928533, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "35", + "dg": { + "magnitude": -0.3076183678731768, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.16274068098881253, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "45", + "dg": { + "magnitude": -0.3097195250455021, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.39773686259616, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "48 flip", + "dg": { + "magnitude": 6.265769605675527, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.4839616015825609, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "41 flip", + "dg": { + "magnitude": -0.6066074470116284, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.34892894945943825, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "34", + "dg": { + "magnitude": -0.2727810224598189, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.31569855569135485, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "36", + "dg": { + "magnitude": -1.1771001580517697, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1692916716096768, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "42", + "dg": { + "magnitude": 0.300076071514292, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.25579890819779133, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "57", + "dg": { + "magnitude": 0.24947717916118686, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2620567496309638, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "68", + "dg": { + "magnitude": 0.4778295681707861, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.26124899818289926, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "44", + "dg": { + "magnitude": -1.2449361866912327, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.25767709903330893, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "64", + "dg": { + "magnitude": -0.8509335108823223, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.29052414109340197, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "51", + "dg": { + "magnitude": 1.3233851274764532, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.33533053973087057, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "62", + "dg": { + "magnitude": 2.2030802150265427, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.31213173273395384, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "66", + "dg": { + "magnitude": -0.547860471936694, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.27210226021643474, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "54", + "dg": { + "magnitude": -1.9362980106529666, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2694194939932456, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "28", + "dg": { + "magnitude": 2.473793014606783, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.25448246791074847, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "46 flip", + "dg": { + "magnitude": 1.4172650315924344, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.27376884565303033, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "39", + "dg": { + "magnitude": 0.4651092189667731, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.23484534555847386, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "38 flip", + "dg": { + "magnitude": -0.8962352921288946, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.9536660368789828, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "29", + "dg": { + "magnitude": 2.3124683697037467, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.5256531673305872, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "65", + "dg": { + "magnitude": -2.084965763918923, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.21011122474896787, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "67", + "dg": { + "magnitude": -1.9910460108735828, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2172563813039031, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "27", + "dg": { + "magnitude": 2.4662619598999678, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.14545770740018407, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "43 flip", + "dg": { + "magnitude": 1.6229462810819044, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.16371590861165736, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "31", + "dg": { + "magnitude": -1.0880465424139376, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.18045281122268997, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "47 flip", + "dg": { + "magnitude": 2.1477607327532238, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.18376175318872542, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "40 flip", + "dg": { + "magnitude": 1.0322446253017217, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.22691239168720573, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "30 flip", + "dg": { + "magnitude": 2.2312607946804213, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.15287818200886252, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "26", + "dg": { + "magnitude": -0.44260532042328987, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2579675771504346, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "32", + "dg": { + "magnitude": 1.9696861070894633, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.28907936520005734, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "52", + "dg": { + "magnitude": -2.62219374566922, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.21474361219081983, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "23", + "dg": { + "magnitude": 0.9291127299140923, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.26584143100120494, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "mcl1", + "source": "MLE" + }, + { + "ligand": "2ee", + "dg": { + "magnitude": -0.3765177839402405, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2375667190047069, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3fln", + "dg": { + "magnitude": 0.3600729953692836, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1138503926190583, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2e", + "dg": { + "magnitude": 1.1498887820201817, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12130453964858767, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2v", + "dg": { + "magnitude": 2.653048078998418, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.17835941601898014, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2g", + "dg": { + "magnitude": -0.21612782794758834, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11842820764742634, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2h", + "dg": { + "magnitude": 3.5214257074306197, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19269509875163354, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3flz", + "dg": { + "magnitude": -0.21974470756348577, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12566614664507378, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2c", + "dg": { + "magnitude": -1.064459545153293, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.28495691029688325, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2i", + "dg": { + "magnitude": 1.2192985381468548, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1561745968734541, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3flw", + "dg": { + "magnitude": -1.5146270784937734, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.7679554965663622, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3fly", + "dg": { + "magnitude": 0.7315831354598743, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.19722786764449995, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3fmh", + "dg": { + "magnitude": -0.23010178179863902, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3882740760178521, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2n", + "dg": { + "magnitude": -1.402968025623171, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2348367609050273, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2s", + "dg": { + "magnitude": -0.3290338047141417, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.4812424849310354, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2r", + "dg": { + "magnitude": -0.7130743733493865, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.29038563391591005, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2j", + "dg": { + "magnitude": 1.0588210524356534, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1188476640426364, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2t", + "dg": { + "magnitude": -1.313550771699053, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.13984772029735723, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2ff", + "dg": { + "magnitude": 0.4264196409976448, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12900226525057, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2k", + "dg": { + "magnitude": 1.9174447278068982, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12238606049024826, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2p", + "dg": { + "magnitude": -0.5934022862720947, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1992900038770831, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2gg", + "dg": { + "magnitude": 2.416914979748497, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.48308345271773556, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2l", + "dg": { + "magnitude": -1.1042108180485566, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.14178117339709514, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3flq", + "dg": { + "magnitude": -2.6566270358885373, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.7231001119404644, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2z", + "dg": { + "magnitude": 0.9904095357113926, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.48485532820162835, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2aa", + "dg": { + "magnitude": -1.1917625331049244, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.7582456044577763, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2m", + "dg": { + "magnitude": -1.120439278572978, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.34244548659016827, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2bb", + "dg": { + "magnitude": 0.9204983485328986, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.9312877956282419, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2x", + "dg": { + "magnitude": 0.9939027119402333, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2049354375299677, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2o", + "dg": { + "magnitude": -0.8629466053586207, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3479551779753804, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "3fmk", + "dg": { + "magnitude": -1.225691521258133, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3658035551144559, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2f", + "dg": { + "magnitude": -0.13954107010886738, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12444812176867802, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2y", + "dg": { + "magnitude": 1.1273598731914978, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.6743667507343664, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2q", + "dg": { + "magnitude": -1.123066494744952, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.23838562967034538, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "2u", + "dg": { + "magnitude": -2.089194764149443, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3944789575116853, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "p38", + "source": "MLE" + }, + { + "ligand": "23467", + "dg": { + "magnitude": 1.2640938251111995, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.17654711352845615, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23468", + "dg": { + "magnitude": 1.5572195809903984, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.195790438893739, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23474", + "dg": { + "magnitude": 0.2916480773906094, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.4344488211529827, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "20669", + "dg": { + "magnitude": 0.9262958660133223, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.39828532889131846, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23466", + "dg": { + "magnitude": 1.9132715508041358, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.15086525678031315, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23473", + "dg": { + "magnitude": -0.041043153276100204, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2602598339083784, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23476", + "dg": { + "magnitude": -1.0177559550969397, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.30249657434765154, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23471", + "dg": { + "magnitude": 1.5227487629428156, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1970586012445326, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23470", + "dg": { + "magnitude": 1.213290611398765, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.2859058784415338, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23472", + "dg": { + "magnitude": 0.7031976750773471, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.31351715429101373, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "20667", + "dg": { + "magnitude": -2.2710398346000167, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.33598607828117405, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23486", + "dg": { + "magnitude": -3.1731819170917004, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3376925057940244, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23485", + "dg": { + "magnitude": -0.5299790072721028, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.34406821956858785, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23482", + "dg": { + "magnitude": -0.483595505411235, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.28758206488368854, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23483", + "dg": { + "magnitude": 1.0305167524060086, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.3665092283967285, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23480", + "dg": { + "magnitude": 0.38942573729942864, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1991005659512275, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23479", + "dg": { + "magnitude": 1.256938487431546, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.17749571081809223, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "20670", + "dg": { + "magnitude": -0.4463977277970071, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.17848311426289068, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23330", + "dg": { + "magnitude": -1.7226719755298672, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.21401785196248524, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23475", + "dg": { + "magnitude": -0.2812682622050948, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.4683674920938996, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23484", + "dg": { + "magnitude": -3.4363203180486193, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.34992257013683076, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23477", + "dg": { + "magnitude": 0.46212050787175446, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.15853808778425088, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "23469", + "dg": { + "magnitude": 0.8724862215913352, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.31978944627505684, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "ptp1b", + "source": "MLE" + }, + { + "ligand": "6a", + "dg": { + "magnitude": -1.5428963602543102, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.08477037467231101, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "6b", + "dg": { + "magnitude": -1.1857306478629384, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.08480831568711565, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "6e", + "dg": { + "magnitude": -0.6607942557077257, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.07385426949033724, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "1b", + "dg": { + "magnitude": 0.20996212259630953, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.061122155079371895, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "7a", + "dg": { + "magnitude": -0.34200702561552226, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.15242890760197572, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "1a", + "dg": { + "magnitude": 1.5919440942374343, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.06155152883078619, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "1c", + "dg": { + "magnitude": -0.21603330817209665, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.08386898953366169, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "5", + "dg": { + "magnitude": 2.688256624531743, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.10022353442728728, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "3b", + "dg": { + "magnitude": -0.1582999707646289, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.08951961603000597, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "3a", + "dg": { + "magnitude": 0.22470727495242676, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1010210124480437, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "1d", + "dg": { + "magnitude": -0.6091085479406838, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.10618004315796618, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "thrombin", + "source": "MLE" + }, + { + "ligand": "ejm_49", + "dg": { + "magnitude": 0.7889546884026717, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11345298415075696, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_50", + "dg": { + "magnitude": -0.05757475640905474, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.08268810351818603, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_31", + "dg": { + "magnitude": -0.48367441357453944, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.05953964549818914, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_42", + "dg": { + "magnitude": 0.27969275773070024, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.07005255812781827, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_55", + "dg": { + "magnitude": -0.8242925204898723, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11247827136504207, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_48", + "dg": { + "magnitude": 1.274557356881855, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.22271912286901016, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_54", + "dg": { + "magnitude": -0.8956757703744804, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.17270780084090065, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "jmc_30", + "dg": { + "magnitude": -2.493315814258927, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12304328705022298, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_46", + "dg": { + "magnitude": -0.9778422567795664, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.10450533555184419, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_43", + "dg": { + "magnitude": 2.5346019304323386, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.08756933405150961, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "jmc_23", + "dg": { + "magnitude": -1.5553275761023482, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.10823350521457227, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "jmc_28", + "dg": { + "magnitude": -0.5447662788766472, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11132232591065044, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "jmc_27", + "dg": { + "magnitude": -1.8791239385944434, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.11061628834102868, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_45", + "dg": { + "magnitude": 0.22765754049884457, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.12231416250236908, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_44", + "dg": { + "magnitude": 3.9087795139256194, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.1220083141186494, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + }, + { + "ligand": "ejm_47", + "dg": { + "magnitude": 0.6973495375878707, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dg_uncertainty": { + "magnitude": 0.14354261821276465, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "system_group": "jacs_set", + "system_name": "tyk2", + "source": "MLE" + } + ], + "ddg": [ + { + "ligand_a": "CAT-17f", + "ligand_b": "CAT-17c", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.5157715612541054, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3275227735764819, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 15.489449582746605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.433609587634141, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.774217586490748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 15.726111323334957, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.807151007293454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.711329110005405, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.06022413075560212, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06564996181285619, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07832426671759135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.057903501794677584, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.068033625984856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06114399021708491, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13473457145534504, + 0.13102407560587656, + 0.12850183346495803 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1397569775677698, + 0.14012816907619338, + 0.14038354400431255 + ], + "complex_smallest_replica_mixing": [ + 0.13610662358642972, + 0.13082901554404144, + 0.13382899628252787 + ], + "solvent_smallest_replica_mixing": [ + 0.1385237613751264, + 0.14585439838220424, + 0.1514155712841254 + ], + "complex_equilibration_iterations": [ + 761.0, + 841.0, + 1461.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 522.6908569335938, + 474.9145812988281, + 249.581787109375 + ], + "solvent_production_iterations": [ + 1016.3099365234375, + 785.2911987304688, + 906.8037719726562 + ] + }, + { + "ligand_a": "CAT-13k", + "ligand_b": "CAT-4b", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.1098092074669559, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.33097198406463496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.219464730351536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.712847628666665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.51642164452189, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 18.717461671106886, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.040099064298804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.020600890535267, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6672193410965058, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5266157888135864, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5539613691758526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.44327866132094607, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.42617659839687355, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.40897270213348064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1617824382182822, + 0.16958709988731388, + 0.18469686639823385 + ], + "solvent_smallest_mbar_overlaps": [ + 0.19522140186832593, + 0.18799295695494794, + 0.18633402891970857 + ], + "complex_smallest_replica_mixing": [ + 0.0966933867735471, + 0.0734295415959253, + 0.0989010989010989 + ], + "solvent_smallest_replica_mixing": [ + 0.11552072800808898, + 0.10237613751263903, + 0.09732052578361981 + ], + "complex_equilibration_iterations": [ + 1001.0, + 821.0, + 361.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 285.8722229003906, + 521.8156127929688, + 405.8648681640625 + ], + "solvent_production_iterations": [ + 1081.5538330078125, + 1114.63623046875, + 1201.266845703125 + ] + }, + { + "ligand_a": "CAT-4m", + "ligand_b": "CAT-4p", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.12644217096982047, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.15914590297032322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.095364769877907, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.283980898362489, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.483932049792615, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.403446915332777, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.407431904077168, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.431725411532526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3202718430868361, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.31309030427665563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4431711329355421, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.26864406575605926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29429333658607315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2662886226889598, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16476169824409279, + 0.1704101051717632, + 0.17042805669884264 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1843308121827615, + 0.18275151811710053, + 0.18197009011714493 + ], + "complex_smallest_replica_mixing": [ + 0.12716763005780346, + 0.12200282087447109, + 0.12928759894459102 + ], + "solvent_smallest_replica_mixing": [ + 0.1514155712841254, + 0.15091001011122346, + 0.14560161779575329 + ], + "complex_equilibration_iterations": [ + 961.0, + 581.0, + 1241.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 671.5615234375, + 709.2400512695312, + 371.5513916015625 + ], + "solvent_production_iterations": [ + 981.8802490234375, + 866.76513671875, + 971.7722778320312 + ] + }, + { + "ligand_a": "CAT-13o", + "ligand_b": "CAT-13f", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.5586936427670328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.288396884799803, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.2519905055365084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.7974505227601387, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.258165681630934, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.620250362425822, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.9134134746748246, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.450023801128031, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0111432365374255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.10757463929662, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7975600442831792, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6646035319857668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6154208596353246, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6526116326533227, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1210282839112416, + 0.12519897563564908, + 0.11136775097492536 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13513618715029294, + 0.13049128185236944, + 0.12920785189104367 + ], + "complex_smallest_replica_mixing": [ + 0.04245283018867924, + 0.038950715421303655, + 0.03166421207658321 + ], + "solvent_smallest_replica_mixing": [ + 0.050050556117290194, + 0.048281092012133466, + 0.05030959752321981 + ], + "complex_equilibration_iterations": [ + 621.0, + 741.0, + 641.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 510.4614562988281, + 351.7212219238281, + 586.0919799804688 + ], + "solvent_production_iterations": [ + 1028.4007568359375, + 1110.9639892578125, + 1026.6376953125 + ] + }, + { + "ligand_a": "CAT-24", + "ligand_b": "CAT-17i", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.3939335296327435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.35913139657015486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.410092793706026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.815528134559652, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.667672472564258, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -7.668121567130487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.658259880016247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.7487125425814325, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.29405123222178653, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.256936012419172, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2801381078853223, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.21843742098115543, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24838216199486698, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20691078453784914, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12898136229582638, + 0.13647844861815348, + 0.13597542829339673 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14699187244203096, + 0.14800436973407502, + 0.14809342871833378 + ], + "complex_smallest_replica_mixing": [ + 0.09842249657064472, + 0.09779706275033379, + 0.08119079837618404 + ], + "solvent_smallest_replica_mixing": [ + 0.10490394337714863, + 0.09711643090315561, + 0.10161779575328615 + ], + "complex_equilibration_iterations": [ + 541.0, + 501.0, + 521.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 161.0, + 21.0 + ], + "complex_production_iterations": [ + 609.2646484375, + 569.9132690429688, + 675.4486083984375 + ], + "solvent_production_iterations": [ + 968.0909423828125, + 734.3433837890625, + 1015.689697265625 + ] + }, + { + "ligand_a": "CAT-4n", + "ligand_b": "CAT-4i", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.1696105785831818, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7410331884835494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -31.600879253994666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -31.62068092177276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -33.1768758498031, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -33.23409366984743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -33.387021596774794, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -33.286152494697845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.22149752865253702, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16250145354572115, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23817920488289268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.24305389365885668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23182835586525402, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21889517038103493, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17503650340240995, + 0.18217164680436992, + 0.17827470144039712 + ], + "solvent_smallest_mbar_overlaps": [ + 0.19208149610481076, + 0.19140499179642298, + 0.19398888404571082 + ], + "complex_smallest_replica_mixing": [ + 0.1547085201793722, + 0.1651017214397496, + 0.11007702182284981 + ], + "solvent_smallest_replica_mixing": [ + 0.1306875631951466, + 0.13303477344573236, + 0.14130434782608695 + ], + "complex_equilibration_iterations": [ + 661.0, + 721.0, + 441.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 101.0, + 21.0 + ], + "complex_production_iterations": [ + 466.14697265625, + 502.0844421386719, + 679.359130859375 + ], + "solvent_production_iterations": [ + 890.17724609375, + 1039.2388916015625, + 1105.4927978515625 + ] + }, + { + "ligand_a": "CAT-13j", + "ligand_b": "CAT-13m", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.7605989375513502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.18880965204608263, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -53.1321029280716, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -52.71166320227318, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -52.768358778918596, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -52.15197117905109, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -52.078673274107544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -52.09968364345071, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.17466299845020541, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21768248836085846, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20957153887811286, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.15960622557154572, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1453838636783865, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14422281044473817, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.18155634620011166, + 0.1826369500685236, + 0.18329612675033777 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1819765728794282, + 0.18149020011442515, + 0.18432609092058228 + ], + "complex_smallest_replica_mixing": [ + 0.1592128801431127, + 0.1738703339882122, + 0.16838046272493573 + ], + "solvent_smallest_replica_mixing": [ + 0.1686046511627907, + 0.17105263157894737, + 0.17438764643237487 + ], + "complex_equilibration_iterations": [ + 881.0, + 981.0, + 1221.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 121.0 + ], + "complex_production_iterations": [ + 734.372802734375, + 441.59051513671875, + 416.9293518066406 + ], + "solvent_production_iterations": [ + 951.600830078125, + 1137.0364990234375, + 1060.21484375 + ] + }, + { + "ligand_a": "CAT-4m", + "ligand_b": "CAT-13k", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.5704072558585409, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.0734129833929462, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -19.831678028335748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -19.82224490552993, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -19.873849173372502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -20.330886444984774, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -20.406383925961684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -20.501723503867332, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2647514170298802, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2851029618516481, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2993514973967664, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2551647605756361, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2569133911986555, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24935482893977548, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.19919750090588667, + 0.19253397298694747, + 0.19681516684527764 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1979672561907607, + 0.19491110744276968, + 0.19921544869173055 + ], + "complex_smallest_replica_mixing": [ + 0.15751211631663975, + 0.1426654740608229, + 0.14884393063583815 + ], + "solvent_smallest_replica_mixing": [ + 0.15091001011122346, + 0.1567926455566905, + 0.16253791708796764 + ], + "complex_equilibration_iterations": [ + 761.0, + 881.0, + 961.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 613.3428344726562, + 515.4943237304688, + 450.6373596191406 + ], + "solvent_production_iterations": [ + 1060.2724609375, + 1072.1217041015625, + 1055.57373046875 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-17h", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -2.131694865459922, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.34933282463473275, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 10.525994104115385, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.126829821168043, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.685427670095118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 12.277525001325966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 12.1541303547603, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 12.301680835672045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2878206879504125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22780260815512407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.352801327619502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.28953020294101534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24777524653737118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25117893096271166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15766297211488936, + 0.1585568827495179, + 0.15399636909605205 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16594436250972563, + 0.16069459084999746, + 0.1629371213665515 + ], + "complex_smallest_replica_mixing": [ + 0.08986928104575163, + 0.0952914798206278, + 0.10244988864142539 + ], + "solvent_smallest_replica_mixing": [ + 0.09630940343781598, + 0.08190091001011122, + 0.07977059436913451 + ], + "complex_equilibration_iterations": [ + 1081.0, + 661.0, + 1101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 515.7862548828125, + 740.5856323242188, + 412.8804931640625 + ], + "solvent_production_iterations": [ + 891.7883911132812, + 1165.8197021484375, + 1164.835693359375 + ] + }, + { + "ligand_a": "CAT-17f", + "ligand_b": "CAT-17d", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.202158346634448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.36847721572135034, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.759590372370166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.816363685918842, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.022194329196324, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -7.714376051703644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.829194284683085, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.6610530910019445, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.08283330729489564, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13793596582060072, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10380802530587069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.11918411022400029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1267327533515309, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12399570473656665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12823333426187003, + 0.13681663775198413, + 0.13449949698200037 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12809485363825612, + 0.12731883995740556, + 0.13266449709134326 + ], + "complex_smallest_replica_mixing": [ + 0.12229862475442044, + 0.11007237635705669, + 0.13159675236806495 + ], + "solvent_smallest_replica_mixing": [ + 0.1027689030883919, + 0.09504550050556117, + 0.1122345803842265 + ], + "complex_equilibration_iterations": [ + 981.0, + 341.0, + 521.0 + ], + "solvent_equilibration_iterations": [ + 121.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 498.3290710449219, + 580.489501953125, + 648.5698852539062 + ], + "solvent_production_iterations": [ + 992.7398071289062, + 891.0255126953125, + 944.8896484375 + ] + }, + { + "ligand_a": "CAT-13d", + "ligand_b": "CAT-13a", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.413688357191794, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20590875074161522, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -5.778426920793426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.55710637361044, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.275907064927105, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -6.935912661706071, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.958815877507759, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.9577768916925224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3295307116327873, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2306058873066979, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21942192628356896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.20492124287626037, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2234256317385728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21870707353480182, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11793252530748259, + 0.1272732101045497, + 0.12892368823188788 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12067093662262116, + 0.1196885678378305, + 0.1205073023452229 + ], + "complex_smallest_replica_mixing": [ + 0.08472553699284009, + 0.0960388639760837, + 0.07595993322203673 + ], + "solvent_smallest_replica_mixing": [ + 0.09049544994944388, + 0.0888661899897855, + 0.0991965389369592 + ], + "complex_equilibration_iterations": [ + 1161.0, + 661.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 381.0 + ], + "complex_production_iterations": [ + 243.8708038330078, + 515.1611938476562, + 556.5043334960938 + ], + "solvent_production_iterations": [ + 813.3289794921875, + 774.772216796875, + 857.9935913085938 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-13o", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.7105036320107843, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6959290762703092, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 16.880061992369498, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.757340862167254, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.058986162133614, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 16.225849851657344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.105854014568152, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.23317425441252, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5581239484004359, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3129300109284302, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4646250726689029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3917726286976964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3359247368111531, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.31028694546083263, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11495562618336196, + 0.07722692720625346, + 0.11170540717868595 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13354399400520672, + 0.12936816250417524, + 0.12813438014355263 + ], + "complex_smallest_replica_mixing": [ + 0.04520697167755991, + 0.01855287569573284, + 0.03938584779706275 + ], + "solvent_smallest_replica_mixing": [ + 0.060414560161779575, + 0.05535894843276037, + 0.05813953488372093 + ], + "complex_equilibration_iterations": [ + 1081.0, + 921.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 288.1884765625, + 606.386474609375, + 449.6556701660156 + ], + "solvent_production_iterations": [ + 857.6175537109375, + 1087.2744140625, + 1240.287353515625 + ] + }, + { + "ligand_a": "CAT-17g", + "ligand_b": "CAT-17i", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.296075009183859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.18976972619363755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -17.822049860691397, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.261063331889346, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.114004032928968, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -16.816521464764733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.795551521356405, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.696819211837003, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.13157350917446475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1438861517272852, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16939155489526725, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.11872872627278636, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13285074012379725, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11439890511825623, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1535974758736602, + 0.15259223757648552, + 0.14955335178811552 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1581552940014023, + 0.15774826266468944, + 0.15849668248655488 + ], + "complex_smallest_replica_mixing": [ + 0.13718291054739654, + 0.1382783882783883, + 0.11845102505694761 + ], + "solvent_smallest_replica_mixing": [ + 0.14147088866189989, + 0.141051567239636, + 0.1506572295247725 + ], + "complex_equilibration_iterations": [ + 501.0, + 361.0, + 1121.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 697.61865234375, + 552.6366577148438, + 381.41717529296875 + ], + "solvent_production_iterations": [ + 946.5020751953125, + 813.5267944335938, + 1067.2945556640625 + ] + }, + { + "ligand_a": "CAT-4m", + "ligand_b": "CAT-4j", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.573087379103633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.23344353598676829, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.299772076906206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.859333465707486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.661844967542098, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 5.038982725207133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.996858629192845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.065847018444912, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.0779278409350767, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0901904635620866, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09133951363599381, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.08021207994663616, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09252740446680953, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09464582782496576, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1044916804952213, + 0.10091697658740222, + 0.10375059782505856 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10306454332892521, + 0.10284011205646736, + 0.10430325496021092 + ], + "complex_smallest_replica_mixing": [ + 0.09449311639549436, + 0.10857321652065081, + 0.10155350978135788 + ], + "solvent_smallest_replica_mixing": [ + 0.09833164812942366, + 0.09908998988877654, + 0.10793731041456016 + ], + "complex_equilibration_iterations": [ + 401.0, + 401.0, + 261.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 776.9115600585938, + 417.5081787109375, + 494.7043151855469 + ], + "solvent_production_iterations": [ + 1203.6795654296875, + 885.4151611328125, + 887.12109375 + ] + }, + { + "ligand_a": "CAT-17b", + "ligand_b": "CAT-13h", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 2.1984723617009045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.40249979924026036, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 13.703997061812563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.385943814850812, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.542421776240674, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 11.852706281888008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 12.250720059326268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.93351922658706, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.617204049925274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7383014008448632, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.659312665654069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4577352682586723, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5110145174208919, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4818359613736069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1625390847049248, + 0.16178378843791377, + 0.17159719091312733 + ], + "solvent_smallest_mbar_overlaps": [ + 0.18006033253361609, + 0.17852966091127823, + 0.18938636084505975 + ], + "complex_smallest_replica_mixing": [ + 0.08087291399229782, + 0.06590574374079529, + 0.08697632058287796 + ], + "solvent_smallest_replica_mixing": [ + 0.0859453993933266, + 0.09805924412665985, + 0.09984833164812942 + ], + "complex_equilibration_iterations": [ + 441.0, + 641.0, + 901.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 750.8253784179688, + 499.3338623046875, + 444.4986572265625 + ], + "solvent_production_iterations": [ + 926.2702026367188, + 930.2645874023438, + 1046.82275390625 + ] + }, + { + "ligand_a": "CAT-13b", + "ligand_b": "CAT-13a", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.5718105436917167, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2453004021032351, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.721745142805293, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.364166845212904, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.164515224081196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.921771034908134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.7282974026783515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.88492714343776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1884782464550167, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18472040933156475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.180959801766911, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.13159421234637933, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1276798274110473, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1290449614165137, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08950305772480048, + 0.09293488676477002, + 0.08739932540059815 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10963654770754527, + 0.11220703058306747, + 0.10735258793658034 + ], + "complex_smallest_replica_mixing": [ + 0.0555198973042362, + 0.07629107981220658, + 0.06521739130434782 + ], + "solvent_smallest_replica_mixing": [ + 0.09277047522750252, + 0.09529828109201213, + 0.09442724458204334 + ], + "complex_equilibration_iterations": [ + 441.0, + 721.0, + 481.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 560.2833251953125, + 638.0753173828125, + 601.7605590820312 + ], + "solvent_production_iterations": [ + 828.3726196289062, + 889.5037841796875, + 849.7766723632812 + ] + }, + { + "ligand_a": "CAT-4a", + "ligand_b": "CAT-4l", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.255223564305524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.39210253009154084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 57.082729227384775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 57.06548508366645, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 56.24300024579993, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 55.52734603090779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 55.560858588751735, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 55.53733924427505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.15766378368429626, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17588978113820483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1255121450548227, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.14122444349768815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15773159537350526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14707283336858254, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14400257086419865, + 0.14806887741985944, + 0.1486652268657556 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15544160427945605, + 0.15363320493026225, + 0.15393217170185508 + ], + "complex_smallest_replica_mixing": [ + 0.13139059304703476, + 0.13075880758807587, + 0.1260096930533118 + ], + "solvent_smallest_replica_mixing": [ + 0.11678463094034378, + 0.12714863498483317, + 0.1268958543983822 + ], + "complex_equilibration_iterations": [ + 1021.0, + 1261.0, + 761.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 337.5783386230469, + 294.8083801269531, + 646.411865234375 + ], + "solvent_production_iterations": [ + 1020.162841796875, + 898.5067749023438, + 1054.8050537109375 + ] + }, + { + "ligand_a": "CAT-4b", + "ligand_b": "CAT-4d", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.6424090668305524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3195573787463278, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 4.2921787952025365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.6367340462089075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.6072247837278155, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.169558569264669, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.2686455648469597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.170706290535973, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2642602621938046, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12694151541209742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16814434990502525, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.09982053522441306, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09948221092014668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09944934308659463, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10350701199682173, + 0.10140716469315787, + 0.10108647606764813 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09890995880850702, + 0.0987732117139413, + 0.09992869816076304 + ], + "complex_smallest_replica_mixing": [ + 0.08398821218074656, + 0.08638583638583638, + 0.07777036048064086 + ], + "solvent_smallest_replica_mixing": [ + 0.09833164812942366, + 0.09024266936299292, + 0.08998988877654196 + ], + "complex_equilibration_iterations": [ + 981.0, + 361.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 353.12005615234375, + 848.2689208984375, + 727.1091918945312 + ], + "solvent_production_iterations": [ + 961.1056518554688, + 1005.7044677734375, + 962.091552734375 + ] + }, + { + "ligand_a": "CAT-4n", + "ligand_b": "CAT-4p", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.10952988386907236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.14889846700172382, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.5316540420856475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.583335704494262, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.254905539125432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.296111513075702, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.383472121445269, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.361721999577151, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.443512585223373, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.37512337303952836, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3105698065107317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.27763304826116575, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29399760061585417, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2635539187249055, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.21008416308650157, + 0.2053589909132753, + 0.21883159429968568 + ], + "solvent_smallest_mbar_overlaps": [ + 0.2058583942424939, + 0.20826810797525555, + 0.20748620200243584 + ], + "complex_smallest_replica_mixing": [ + 0.17124105011933174, + 0.1599229287090559, + 0.1779964221824687 + ], + "solvent_smallest_replica_mixing": [ + 0.14635995955510617, + 0.1673407482305359, + 0.16076845298281092 + ], + "complex_equilibration_iterations": [ + 1161.0, + 961.0, + 881.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 344.62664794921875, + 548.19970703125, + 625.1312866210938 + ], + "solvent_production_iterations": [ + 1053.183837890625, + 919.469970703125, + 1130.38623046875 + ] + }, + { + "ligand_a": "CAT-13e", + "ligand_b": "CAT-13a", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.6469842619390436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.1418413246055117, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -8.988506684171718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.081813582949335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.277619732009478, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -9.27765444494675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.321154735995197, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.690083604005713, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.33247606883726727, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3343278197978493, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3518776262788751, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3079811396037157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2631437941086239, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25756761579292803, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11680596145033983, + 0.10966403245640398, + 0.1300896086271095 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11577599616887557, + 0.11803998660140072, + 0.10999698865176721 + ], + "complex_smallest_replica_mixing": [ + 0.04773156899810964, + 0.037037037037037035, + 0.0837245696400626 + ], + "solvent_smallest_replica_mixing": [ + 0.05358948432760364, + 0.059403437815975735, + 0.06572295247724974 + ], + "complex_equilibration_iterations": [ + 941.0, + 1081.0, + 721.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 379.7926940917969, + 531.1176147460938, + 473.7681579589844 + ], + "solvent_production_iterations": [ + 1021.3966064453125, + 1056.013427734375, + 1203.9013671875 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-13f", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.3913234038137574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5313670691246417, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 11.313973101693604, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.690345856636705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.95118248317024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 10.48401939281291, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.522425421801243, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.775086415445124, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4427755497971435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2886072681168124, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.44497179071730353, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5192966977479149, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41166969725386876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3954827771198972, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08043004579588123, + 0.08475735563446977, + 0.09809909727774742 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10991540021263052, + 0.11193553117869186, + 0.1145715949348499 + ], + "complex_smallest_replica_mixing": [ + 0.022431729518855657, + 0.020218228498074454, + 0.03945371775417299 + ], + "solvent_smallest_replica_mixing": [ + 0.042467138523761376, + 0.041708796764408494, + 0.03968655207280081 + ], + "complex_equilibration_iterations": [ + 461.0, + 441.0, + 681.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 510.4932861328125, + 532.5256958007812, + 583.9077758789062 + ], + "solvent_production_iterations": [ + 572.0797729492188, + 999.3054809570312, + 993.7266845703125 + ] + }, + { + "ligand_a": "CAT-13h", + "ligand_b": "CAT-17a", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -2.0607642669310557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4117152691221001, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -10.26571960309102, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.05764469584237, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.89210313502075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -8.503097897689123, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.481166455929078, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.048910279542776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.32059827509236133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.28220818588996543, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.286590991706049, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1999606250396449, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23645984893776492, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.188561016734498, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12963514755750638, + 0.13285526864578365, + 0.13169566152860093 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15064691029807403, + 0.14957086948722415, + 0.1495546105486482 + ], + "complex_smallest_replica_mixing": [ + 0.07578875171467764, + 0.10361613351877608, + 0.09325108853410741 + ], + "solvent_smallest_replica_mixing": [ + 0.10540950455005056, + 0.1172901921132457, + 0.10995955510616785 + ], + "complex_equilibration_iterations": [ + 541.0, + 561.0, + 621.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 574.94140625, + 813.0162353515625, + 684.2124633789062 + ], + "solvent_production_iterations": [ + 1067.20654296875, + 759.1656494140625, + 1200.497802734375 + ] + }, + { + "ligand_a": "CAT-13k", + "ligand_b": "CAT-4d", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.6221915206061368, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3904655585715326, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 22.384501517496485, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.524033175011763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.65468995431746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 22.791594905597368, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.92141314649493, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.716791156551814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8522447107353182, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5767155103888514, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6333778680541523, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5793893438704956, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5908135317502096, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5794295718470194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09590134734580064, + 0.08709819641294604, + 0.09964740796596949 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14486585103860908, + 0.1419147676138525, + 0.14466346841332633 + ], + "complex_smallest_replica_mixing": [ + 0.022253129346314324, + 0.02023121387283237, + 0.021354933726067747 + ], + "solvent_smallest_replica_mixing": [ + 0.05490296220633299, + 0.05055611729019211, + 0.055005213764337854 + ], + "complex_equilibration_iterations": [ + 561.0, + 961.0, + 641.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 278.55242919921875, + 531.6461181640625, + 528.9066162109375 + ], + "solvent_production_iterations": [ + 1018.4357299804688, + 997.2987670898438, + 1001.9400024414062 + ] + }, + { + "ligand_a": "CAT-4a", + "ligand_b": "CAT-4k", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.61874237863762, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.43119053052068346, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -28.050760599794597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -28.745398130391056, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -29.084568308753234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -30.24384156555783, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.280704596390585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.212408012903328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.04769390208152944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05199810022247064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09451189388551805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0628128591786411, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06840813720295354, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08075292191357222, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12954348957652848, + 0.13448599102842154, + 0.14209273543554274 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1451201327491668, + 0.14659587530447374, + 0.14720963566986392 + ], + "complex_smallest_replica_mixing": [ + 0.12911301859799715, + 0.1386066763425254, + 0.14450867052023122 + ], + "solvent_smallest_replica_mixing": [ + 0.14453524004085802, + 0.1468655207280081, + 0.15596562184024268 + ], + "complex_equilibration_iterations": [ + 601.0, + 621.0, + 961.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 679.4807739257812, + 657.931884765625, + 244.3984375 + ], + "solvent_production_iterations": [ + 1231.8072509765625, + 1066.9176025390625, + 823.0596923828125 + ] + }, + { + "ligand_a": "CAT-4k", + "ligand_b": "CAT-4j", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.46077361180213217, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.22220331129247262, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 15.913655351051768, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.22320391705247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.44138307606847, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 16.709214656526964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.58805379533872, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.663294727713428, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.12622375304584785, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10337716735960001, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1502514409116465, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10367146969199256, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11269481811067118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10282155177891174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16252071242871846, + 0.15842587051656565, + 0.1604483030677982 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1708214907234362, + 0.17160051974819732, + 0.17068320379136487 + ], + "complex_smallest_replica_mixing": [ + 0.1731748726655348, + 0.17043222003929273, + 0.163447782546495 + ], + "solvent_smallest_replica_mixing": [ + 0.17745197168857432, + 0.17492416582406473, + 0.1769464105156724 + ], + "complex_equilibration_iterations": [ + 821.0, + 981.0, + 601.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 541.0464477539062, + 489.0168762207031, + 241.67613220214844 + ], + "solvent_production_iterations": [ + 1100.265380859375, + 872.9381103515625, + 1138.1558837890625 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-13c", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.16657021823722573, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09339474276778051, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.782046015717811, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.8652327438886145, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.648396382528408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.896012514501681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.937162569424724, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.962210712920106, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.26720241906211856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.28279256196044633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2859808050723199, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.23257136182407245, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22718352060168256, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21764287429034734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09307928287063814, + 0.08938588475641061, + 0.08997300733223663 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0955189132752789, + 0.0979937241632386, + 0.09792526198880819 + ], + "complex_smallest_replica_mixing": [ + 0.06503579952267304, + 0.0476878612716763, + 0.04189435336976321 + ], + "solvent_smallest_replica_mixing": [ + 0.06673407482305359, + 0.063585291113381, + 0.06698685540950455 + ], + "complex_equilibration_iterations": [ + 1161.0, + 961.0, + 901.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 446.2373046875, + 385.3260192871094, + 530.3788452148438 + ], + "solvent_production_iterations": [ + 966.476806640625, + 992.6173706054688, + 1117.995361328125 + ] + }, + { + "ligand_a": "CAT-24", + "ligand_b": "CAT-17d", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 3.822322706024802, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.301036888335268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.036458072685601, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.338916036991141, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.676178153375113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.7893979533775528, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.7958710491952572, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9993151424046387, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.29667120780978684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25009490831150666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29649737078299854, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2921533091521508, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3291798229332055, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.28506650661501953, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11468693709279079, + 0.1159937799395256, + 0.11391791802608953 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10637248544431736, + 0.1059024170199284, + 0.10514367586049421 + ], + "complex_smallest_replica_mixing": [ + 0.07404795486600846, + 0.07263751763046544, + 0.0824775353016688 + ], + "solvent_smallest_replica_mixing": [ + 0.03881511746680286, + 0.04499494438827098, + 0.03488372093023256 + ], + "complex_equilibration_iterations": [ + 581.0, + 581.0, + 441.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 545.2073974609375, + 718.7301635742188, + 579.1203002929688 + ], + "solvent_production_iterations": [ + 1074.0645751953125, + 874.00146484375, + 1041.6358642578125 + ] + }, + { + "ligand_a": "CAT-13n", + "ligand_b": "CAT-13j", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.2444031162799973, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.19678788364702135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 82.99733541243333, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 82.51572128182062, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 82.76811014661585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 84.00446235302412, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 83.99751582976661, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 84.01239800691904, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.07193184182741207, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06448944693854426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05228800369255141, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06511311008499605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06386160102060048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06545221694274284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1318820801624405, + 0.1340341837914153, + 0.13485652046057617 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13643013189122422, + 0.13574389489032543, + 0.13614970673622126 + ], + "complex_smallest_replica_mixing": [ + 0.13509749303621169, + 0.1346153846153846, + 0.13516896120150187 + ], + "solvent_smallest_replica_mixing": [ + 0.13801820020222447, + 0.13549039433771487, + 0.13776541961577352 + ], + "complex_equilibration_iterations": [ + 1281.0, + 1141.0, + 401.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 419.4621887207031, + 431.7989501953125, + 795.248291015625 + ], + "solvent_production_iterations": [ + 1095.493408203125, + 1025.753173828125, + 987.4725952148438 + ] + }, + { + "ligand_a": "CAT-17g", + "ligand_b": "CAT-17e", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.5894747223699999, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.07167273817030226, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.39817735575310065, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5092654338182913, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.44391997530414073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.042731633860404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.106221208966817, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9708340891583118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.28628147508137297, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2673325934507605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20598841920969851, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.15490700933484583, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14711698217605637, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1613048488253005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13196866033834292, + 0.11631734292605198, + 0.11772201948642291 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12159941640165382, + 0.12442028597208399, + 0.12210993153040835 + ], + "complex_smallest_replica_mixing": [ + 0.09075723830734966, + 0.07400932400932402, + 0.09115805946791862 + ], + "solvent_smallest_replica_mixing": [ + 0.1064206268958544, + 0.10212335692618807, + 0.09327603640040445 + ], + "complex_equilibration_iterations": [ + 1101.0, + 1141.0, + 721.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 273.8832092285156, + 331.23297119140625, + 671.19921875 + ], + "solvent_production_iterations": [ + 987.2774658203125, + 1093.91748046875, + 1034.1868896484375 + ] + }, + { + "ligand_a": "CAT-13b", + "ligand_b": "CAT-13c", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.6890066946182758, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.8815739003119825, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.4175349669013095, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.5056203885386026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.081098188956151, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.1627237108390758, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.9094924410489, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.865017308653259, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2734566696749565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1996856311481329, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2027870761834748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16257087547915927, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14646973773328212, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17663706700755363, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11485325442455996, + 0.11719311078452536, + 0.10846498727752311 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14289106334162502, + 0.13510469697725938, + 0.14154879707947857 + ], + "complex_smallest_replica_mixing": [ + 0.08128544423440454, + 0.09072249589490969, + 0.06988873435326842 + ], + "solvent_smallest_replica_mixing": [ + 0.11526794742163801, + 0.11880687563195147, + 0.11425682507583418 + ], + "complex_equilibration_iterations": [ + 941.0, + 781.0, + 561.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 340.3224792480469, + 456.1133728027344, + 731.1613159179688 + ], + "solvent_production_iterations": [ + 880.3309326171875, + 971.9192504882812, + 778.9052124023438 + ] + }, + { + "ligand_a": "CAT-13j", + "ligand_b": "CAT-4i", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.5048545845781578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.27627168544106223, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.2052276515522, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.594710973651925, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.8082371233033867, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.907127210079459, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.020743688540796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.1948686036217295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2746013965847388, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22386479269470297, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20333735741233758, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.24111226241481407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26545314428209127, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26530117424039584, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17862078533343181, + 0.17526704410752295, + 0.17396360105608 + ], + "solvent_smallest_mbar_overlaps": [ + 0.18057633441895385, + 0.18205905926488206, + 0.18396767769596345 + ], + "complex_smallest_replica_mixing": [ + 0.1375176304654443, + 0.13222849083215796, + 0.11274509803921569 + ], + "solvent_smallest_replica_mixing": [ + 0.14534883720930233, + 0.13661899897854954, + 0.13953488372093023 + ], + "complex_equilibration_iterations": [ + 581.0, + 581.0, + 1081.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 542.52294921875, + 692.5772705078125, + 625.5131225585938 + ], + "solvent_production_iterations": [ + 1081.7559814453125, + 922.0751342773438, + 915.9187622070312 + ] + }, + { + "ligand_a": "CAT-4c", + "ligand_b": "CAT-4d", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.192766954485968, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.37831403430975297, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.2732730919209971, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.3289499612027098, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.0850818835140563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.3384883954922328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.4764078100630506, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.29410786762457597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.38018275295875276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2773957722149236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.42204378722724295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4653708055445963, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3732408187575542, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3945021212417335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12117220627457059, + 0.11936653298837666, + 0.127981693097331 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1272220514319999, + 0.1340069999248027, + 0.13248275216612473 + ], + "complex_smallest_replica_mixing": [ + 0.05287569573283859, + 0.03313696612665685, + 0.05436337625178827 + ], + "solvent_smallest_replica_mixing": [ + 0.07684529828109202, + 0.07987866531850354, + 0.07830551989730423 + ], + "complex_equilibration_iterations": [ + 921.0, + 641.0, + 601.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 441.0 + ], + "complex_production_iterations": [ + 331.0421142578125, + 690.8578491210938, + 684.6844482421875 + ], + "solvent_production_iterations": [ + 793.6322021484375, + 1098.853271484375, + 924.9317626953125 + ] + }, + { + "ligand_a": "CAT-13d", + "ligand_b": "CAT-17a", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.3248696995218011, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.05778551112310089, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.5348263354265234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6300627823959454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6401040487958221, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.939843835068815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8811469916879078, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9586114384269717, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.12570325976549068, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.182878230380737, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18980030996110064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.07946544734587799, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08644816111127639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07493236146492897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13033297707946406, + 0.13211507187421856, + 0.1342625701575574 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1301084698679013, + 0.12800750680848502, + 0.12864742213673747 + ], + "complex_smallest_replica_mixing": [ + 0.11084624553039332, + 0.08956276445698166, + 0.09210526315789473 + ], + "solvent_smallest_replica_mixing": [ + 0.11198179979777553, + 0.11899897854954035, + 0.10717896865520728 + ], + "complex_equilibration_iterations": [ + 321.0, + 581.0, + 1581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 608.8004150390625, + 300.58154296875, + 194.72654724121094 + ], + "solvent_production_iterations": [ + 1085.86572265625, + 913.81884765625, + 1235.945556640625 + ] + }, + { + "ligand_a": "CAT-13d", + "ligand_b": "CAT-17h", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.4778777045412701, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08624352359114672, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 5.654277021338174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.658114374577369, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.748684182085329, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 5.117641042745725, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.299865044798574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.209936376832766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.0852795842150132, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07442127944748124, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06337200499451731, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06516967723404929, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.074831797153128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06199587464400999, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1303269336725214, + 0.13404753763954622, + 0.13216591674444422 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1417554686256473, + 0.14247931413168402, + 0.14118611315681823 + ], + "complex_smallest_replica_mixing": [ + 0.13983050847457626, + 0.14411366711772666, + 0.14921976592977892 + ], + "solvent_smallest_replica_mixing": [ + 0.1435793731041456, + 0.15470171890798787, + 0.14620653319283455 + ], + "complex_equilibration_iterations": [ + 701.0, + 521.0, + 461.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 101.0 + ], + "complex_production_iterations": [ + 328.0807800292969, + 515.83837890625, + 638.4922485351562 + ], + "solvent_production_iterations": [ + 933.0465087890625, + 753.3948364257812, + 1086.078369140625 + ] + }, + { + "ligand_a": "CAT-4j", + "ligand_b": "CAT-4o", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.5626911233853162, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.03182506325017936, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 7.443167135926407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.440072531418436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.508116733494119, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 8.03014540835677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.030370773421547, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.018913589216591, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.03365038174139094, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03092665941764697, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.029237099562273057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.026296206699422515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02362323724725116, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.027589812333484415, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09912641918750681, + 0.0988015318375491, + 0.0991041676609972 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10659134832710267, + 0.10603371230296985, + 0.10588153173831696 + ], + "complex_smallest_replica_mixing": [ + 0.10434056761268781, + 0.09608378870673953, + 0.09056761268781302 + ], + "solvent_smallest_replica_mixing": [ + 0.11324570273003033, + 0.10490394337714863, + 0.10338725985844287 + ], + "complex_equilibration_iterations": [ + 801.0, + 901.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 289.1194763183594, + 377.9366760253906, + 393.5983581542969 + ], + "solvent_production_iterations": [ + 1009.9226684570312, + 1202.9061279296875, + 904.1265258789062 + ] + }, + { + "ligand_a": "CAT-17i", + "ligand_b": "CAT-17c", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.02254747350598496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.16666371903492994, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.0543494509199522, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.385513407691284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.421932915960208, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.2354798366522157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.277073010265392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.281600507135882, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.177123027672819, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18363794921262772, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19192965123237968, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1757230575102659, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21545762952050024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17830389757002277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17128164237965152, + 0.16995296646323232, + 0.17345982224466894 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17889656580874783, + 0.17998675966621253, + 0.18019063858817658 + ], + "complex_smallest_replica_mixing": [ + 0.1590621039290241, + 0.15784499054820417, + 0.15114235500878734 + ], + "solvent_smallest_replica_mixing": [ + 0.160262891809909, + 0.17037552155771907, + 0.1660768452982811 + ], + "complex_equilibration_iterations": [ + 421.0, + 941.0, + 861.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 561.0, + 21.0 + ], + "complex_production_iterations": [ + 569.9567260742188, + 523.3756713867188, + 498.3940124511719 + ], + "solvent_production_iterations": [ + 1069.8775634765625, + 692.244140625, + 990.4541625976562 + ] + }, + { + "ligand_a": "CAT-13j", + "ligand_b": "CAT-13g", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.10538750018059506, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4148374777896194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 7.020364453910597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.450856279467836, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.456991235636577, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.948220038472008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.759714738102687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.904114691898526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.760585210001437, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7839674816959297, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6963089901324185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9134419458902139, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.797060588508469, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8276042597161676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11167385739063243, + 0.10608504647028032, + 0.1214784538679155 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12085149150729439, + 0.11754683492901778, + 0.1183798209077943 + ], + "complex_smallest_replica_mixing": [ + 0.03189300411522634, + 0.037578288100208766, + 0.033276450511945395 + ], + "solvent_smallest_replica_mixing": [ + 0.038928210313447925, + 0.032355915065722954, + 0.036905965621840245 + ], + "complex_equilibration_iterations": [ + 541.0, + 1041.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 786.3681030273438, + 479.61669921875, + 877.9252319335938 + ], + "solvent_production_iterations": [ + 804.4535522460938, + 1083.26806640625, + 985.6044311523438 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-4p", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.1315428494703603, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.37565057459413814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 15.259917929742361, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.09387242626414, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.392025059771202, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 16.748286952952444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.795280842505644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.596876168730695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.37906221496033676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.38654160275213056, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.39008990868273674, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.44535257445683707, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4348860711394684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.45983163629759854, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09773481039544439, + 0.10898867636333294, + 0.09523739490119623 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09886720240031914, + 0.10157461006701934, + 0.10453824502516423 + ], + "complex_smallest_replica_mixing": [ + 0.028056112224448898, + 0.027576197387518143, + 0.03551912568306011 + ], + "solvent_smallest_replica_mixing": [ + 0.03083923154701719, + 0.029069767441860465, + 0.035636561479869426 + ], + "complex_equilibration_iterations": [ + 1001.0, + 621.0, + 901.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 161.0 + ], + "complex_production_iterations": [ + 440.4429626464844, + 559.5435791015625, + 552.9187622070312 + ], + "solvent_production_iterations": [ + 1050.4803466796875, + 1036.095703125, + 946.1170043945312 + ] + }, + { + "ligand_a": "CAT-4l", + "ligand_b": "CAT-4j", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.674733404651839, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2806807504324257, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -64.11654643516808, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -64.67015578882703, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -64.73972461429591, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -63.81987036760356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -63.87871240327012, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -63.80364385346182, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1654154911234684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15526410087657588, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21767295513931473, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.18476918048350768, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1885284165955955, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1743774041900742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16900864267890053, + 0.16695169769032517, + 0.16532469241542194 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17701737330372122, + 0.175488660562212, + 0.17422305962457305 + ], + "complex_smallest_replica_mixing": [ + 0.15221579961464354, + 0.14368258859784283, + 0.14203612479474548 + ], + "solvent_smallest_replica_mixing": [ + 0.14836567926455566, + 0.1486349848331648, + 0.1430738119312437 + ], + "complex_equilibration_iterations": [ + 961.0, + 701.0, + 781.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 574.7719116210938, + 537.349365234375, + 394.1476745605469 + ], + "solvent_production_iterations": [ + 1063.446533203125, + 952.5875244140625, + 1143.9940185546875 + ] + }, + { + "ligand_a": "CAT-13k", + "ligand_b": "CAT-4o", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.7826012872742822, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1025693871294443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 36.67425087294938, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.45720659606341, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.65161351513447, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 35.85474473376634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.777656032804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.80286635575407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4820742532251429, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5204941043518401, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6706856027145552, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.430557695125028, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4403373190850978, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41249757200094117, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.21731017631213698, + 0.2245087773655467, + 0.22760784857286648 + ], + "solvent_smallest_mbar_overlaps": [ + 0.22337699121945478, + 0.21899782923961425, + 0.2213881444519183 + ], + "complex_smallest_replica_mixing": [ + 0.14418416801292408, + 0.15993537964458804, + 0.14766839378238342 + ], + "solvent_smallest_replica_mixing": [ + 0.13574317492416582, + 0.1514300306435138, + 0.13549039433771487 + ], + "complex_equilibration_iterations": [ + 761.0, + 761.0, + 841.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 553.1220703125, + 435.1286926269531, + 324.60174560546875 + ], + "solvent_production_iterations": [ + 1006.1912841796875, + 993.1602172851562, + 1022.0594482421875 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-13g", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.44261444237860914, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.488031097683443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 9.686234403822114, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.852336993677486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.962715288679354, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 10.092540723869114, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.94811740085727, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.7884718885884, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.35833778346484607, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.42391300609910726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6239623028796009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5755761865490033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5453449378664794, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4890166226316012, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.06550332855228191, + 0.09093900597456979, + 0.08413231810268924 + ], + "solvent_smallest_mbar_overlaps": [ + 0.06816699940611076, + 0.06814008058460769, + 0.07240069900167587 + ], + "complex_smallest_replica_mixing": [ + 0.022617124394184167, + 0.025411061285500747, + 0.026031434184675836 + ], + "solvent_smallest_replica_mixing": [ + 0.015166835187057633, + 0.01870576339737108, + 0.016683518705763397 + ], + "complex_equilibration_iterations": [ + 761.0, + 661.0, + 981.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 408.4378356933594, + 644.3295288085938, + 392.0839538574219 + ], + "solvent_production_iterations": [ + 750.10986328125, + 1096.8953857421875, + 1018.5253295898438 + ] + }, + { + "ligand_a": "CAT-17b", + "ligand_b": "CAT-17e", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 0.27225677784080915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.117657225895666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 27.39929940079142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 27.221819147237344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 27.115125439491024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 26.9604026156458, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.973490668767322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.98558036958423, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.07731454899860483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07849399199769172, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07298129685634779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06564511570370295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06866906033356497, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06430351939438009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13781751968718353, + 0.13641091793403526, + 0.13424650813683445 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14494414524877278, + 0.14389017801086856, + 0.14482660056831856 + ], + "complex_smallest_replica_mixing": [ + 0.14618138424821003, + 0.14620355411954766, + 0.140302066772655 + ], + "solvent_smallest_replica_mixing": [ + 0.13675429726996965, + 0.14964249233912155, + 0.1514155712841254 + ], + "complex_equilibration_iterations": [ + 1161.0, + 761.0, + 741.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 454.5060729980469, + 495.6036071777344, + 613.2587280273438 + ], + "solvent_production_iterations": [ + 1093.7022705078125, + 1013.51025390625, + 1056.502685546875 + ] + }, + { + "ligand_a": "CAT-13g", + "ligand_b": "CAT-4p", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.07088438185459012, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.19028414278673034, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 19.357905220115263, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.250112972446576, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.222604027355814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 19.60352291774583, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.231570952295854, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.208181495439746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8713600051483897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.027846084845684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8816608548401209, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7718123635214236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6839419304645583, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7451680875915957, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11442870031988664, + 0.10351374284855493, + 0.1061838544988862 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12392922309109304, + 0.11964851410103812, + 0.12173665021287779 + ], + "complex_smallest_replica_mixing": [ + 0.03504122497055359, + 0.02401894451962111, + 0.030191458026509573 + ], + "solvent_smallest_replica_mixing": [ + 0.03258602711157456, + 0.03977871443624868, + 0.039363920750782065 + ], + "complex_equilibration_iterations": [ + 301.0, + 521.0, + 641.0 + ], + "solvent_equilibration_iterations": [ + 81.0, + 101.0, + 81.0 + ], + "complex_production_iterations": [ + 511.0680847167969, + 448.837890625, + 552.7289428710938 + ], + "solvent_production_iterations": [ + 1025.69189453125, + 977.0931396484375, + 1132.4486083984375 + ] + }, + { + "ligand_a": "CAT-17i", + "ligand_b": "CAT-17h", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.03932930261245016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11202302289356163, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.290297861232877, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.195914422087442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.03506020591699, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.203257782330671, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.172213567515979, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.263789047228009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.17116786805107037, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1907587789778047, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18673244617713444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.13559677503872083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12828257676272337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14072734328445882, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16932692662022214, + 0.16397871250985216, + 0.16567544277337273 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1719469567731635, + 0.17010631324033437, + 0.17069699086647527 + ], + "complex_smallest_replica_mixing": [ + 0.15743550834597875, + 0.14810017271157166, + 0.16805766312594841 + ], + "solvent_smallest_replica_mixing": [ + 0.1635490394337715, + 0.14989888776541963, + 0.15722952477249746 + ], + "complex_equilibration_iterations": [ + 681.0, + 841.0, + 681.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 576.3677978515625, + 452.64013671875, + 547.2444458007812 + ], + "solvent_production_iterations": [ + 960.9769287109375, + 1076.9781494140625, + 888.6118774414062 + ] + }, + { + "ligand_a": "CAT-13e", + "ligand_b": "CAT-13b", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.6190142082865804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4614421932577746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.6679500168544554, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.3157015330753343, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.812280371711977, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.09154251976365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.772868779195008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.788563247542852, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1946279893934538, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21167437601870548, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21721777670864514, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.22996707288206053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19841466389531953, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19237717327326379, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12304493049316352, + 0.13162755495015116, + 0.13577439959297732 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1266802352518039, + 0.12726446002957278, + 0.13510361110872468 + ], + "complex_smallest_replica_mixing": [ + 0.08819133034379671, + 0.09602194787379972, + 0.10219478737997256 + ], + "solvent_smallest_replica_mixing": [ + 0.10136501516683519, + 0.1018705763397371, + 0.10985247629083246 + ], + "complex_equilibration_iterations": [ + 661.0, + 541.0, + 541.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 101.0 + ], + "complex_production_iterations": [ + 703.4445190429688, + 707.938720703125, + 638.5148315429688 + ], + "solvent_production_iterations": [ + 624.372802734375, + 778.7950439453125, + 995.301025390625 + ] + }, + { + "ligand_a": "CAT-4p", + "ligand_b": "CAT-13m", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -0.14435593953719206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.14555037142262756, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -96.00010616761699, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -96.20105835905409, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -95.95810007449421, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -96.02173968508596, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -95.77917477657763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -95.92528232089019, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2077791150726692, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18075163740696903, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1992476411034166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.19215181231730888, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21242852792892636, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19004481439431659, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.19096943966383148, + 0.1911350355819869, + 0.19222122111152182 + ], + "solvent_smallest_mbar_overlaps": [ + 0.18789242044283463, + 0.18677648882341824, + 0.19108476790449969 + ], + "complex_smallest_replica_mixing": [ + 0.1871584699453552, + 0.17918192918192918, + 0.17901234567901234 + ], + "solvent_smallest_replica_mixing": [ + 0.1796440489432703, + 0.15748230535894844, + 0.1488529718456726 + ], + "complex_equilibration_iterations": [ + 901.0, + 361.0, + 541.0 + ], + "solvent_equilibration_iterations": [ + 201.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 618.1574096679688, + 824.7880249023438, + 570.9954833984375 + ], + "solvent_production_iterations": [ + 1024.4083251953125, + 781.9797973632812, + 1021.078857421875 + ] + }, + { + "ligand_a": "CAT-13n", + "ligand_b": "CAT-4p", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -2.4351294103046257, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10506288962093337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 103.94496157629085, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 103.74257079215897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 103.73737578914862, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 106.19336974645594, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 106.29423452755205, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 106.24269211450431, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1617435787921117, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21956944101131834, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2311976860202782, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.23925000314200537, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2059920809774681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2189843766146125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17329417410169914, + 0.1749746276655145, + 0.176321920669042 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17614228396605658, + 0.1732047036752727, + 0.17315868518661853 + ], + "complex_smallest_replica_mixing": [ + 0.13371356147021546, + 0.143879173290938, + 0.14985052316890882 + ], + "solvent_smallest_replica_mixing": [ + 0.1520902090209021, + 0.1595045500505561, + 0.13953488372093023 + ], + "complex_equilibration_iterations": [ + 421.0, + 741.0, + 661.0 + ], + "solvent_equilibration_iterations": [ + 181.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 945.7531127929688, + 479.0130615234375, + 495.6149597167969 + ], + "solvent_production_iterations": [ + 759.7379150390625, + 947.5802612304688, + 844.396240234375 + ] + }, + { + "ligand_a": "CAT-4p", + "ligand_b": "CAT-4o", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": 1.3295502540720765, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11012164061128404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 10.43016656222828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.469050444656174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.253271124333743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 9.015680065581787, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.012224623930512, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.135932679489668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7172876594180508, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8758319503499771, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6319319725095847, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4409689839034861, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4885471374670847, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.45511366787468377, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.21153905008557472, + 0.20875769977086867, + 0.21340831302001007 + ], + "solvent_smallest_mbar_overlaps": [ + 0.21559145403802768, + 0.21882460768298284, + 0.21502394699413954 + ], + "complex_smallest_replica_mixing": [ + 0.12625178826895564, + 0.12849779086892488, + 0.13097949886104784 + ], + "solvent_smallest_replica_mixing": [ + 0.12335692618806876, + 0.13321536905965622, + 0.13877654196157735 + ], + "complex_equilibration_iterations": [ + 601.0, + 641.0, + 1121.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 347.41534423828125, + 285.4034118652344, + 451.7440490722656 + ], + "solvent_production_iterations": [ + 965.6071166992188, + 847.1881103515625, + 975.5670166015625 + ] + }, + { + "ligand_a": "CAT-13a", + "ligand_b": "CAT-13i", + "system_group": "jacs_set", + "system_name": "bace", + "ddg": { + "magnitude": -1.6775192586168863, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3237837522830281, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 7.952117978487586, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.033953764035658, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.375979606527848, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 9.898537727230659, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.433158979407528, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.062912418263565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.29105901912020915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5123133841727322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4594562994579468, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.34112283684957584, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26338612227139113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26968420862467035, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11610928507514828, + 0.10874829196683812, + 0.11878125781912015 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1275389644953359, + 0.12818594818164597, + 0.115138322484446 + ], + "complex_smallest_replica_mixing": [ + 0.06280788177339902, + 0.05976863753213368, + 0.06144343302990897 + ], + "solvent_smallest_replica_mixing": [ + 0.059403437815975735, + 0.06243680485338726, + 0.04903943377148635 + ], + "complex_equilibration_iterations": [ + 781.0, + 1221.0, + 461.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 513.7579956054688, + 219.43699645996094, + 341.06683349609375 + ], + "solvent_production_iterations": [ + 837.2109985351562, + 1012.7150268554688, + 1152.077880859375 + ] + }, + { + "ligand_a": "1oiy", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 1.585037380473132, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2519318162698754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 30.996615085391593, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 30.43986846652012, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 30.903170846317376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 29.284817708168436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 29.134300014285156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 29.16542453435611, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.40194107897715475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.44246208423579597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4618693630224633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.24649422206910954, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24008770675546487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2750249302610937, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14607904051623274, + 0.14895872056930742, + 0.15328587621397097 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13809016757735212, + 0.1363438966676237, + 0.1338465584613137 + ], + "complex_smallest_replica_mixing": [ + 0.10074626865671642, + 0.09169278996865204, + 0.09318766066838047 + ], + "solvent_smallest_replica_mixing": [ + 0.08923154701718908, + 0.09201213346814964, + 0.0935288169868554 + ], + "complex_equilibration_iterations": [ + 1061.0, + 1361.0, + 1221.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 395.738525390625, + 323.2658996582031, + 294.8203125 + ], + "solvent_production_iterations": [ + 1051.6907958984375, + 1061.2421875, + 881.946044921875 + ] + }, + { + "ligand_a": "28", + "ligand_b": "1h1s", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.023963671005219567, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13085082133618264, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 20.252360662665104, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.27957637410755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.008955679389167, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 20.144517725288004, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.104151690379886, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.22033228747828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5574646395122681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5001901395143705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.592988634156294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.35916847732433216, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32636398174273945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36005029365860103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1043160550909127, + 0.10162737273082377, + 0.08734052333454645 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10485998257857672, + 0.1083572586693997, + 0.10514593609008081 + ], + "complex_smallest_replica_mixing": [ + 0.06663113006396588, + 0.07448377581120944, + 0.04567779960707269 + ], + "solvent_smallest_replica_mixing": [ + 0.06471183013144591, + 0.06900910010111223, + 0.06875719217491369 + ], + "complex_equilibration_iterations": [ + 1061.0, + 1321.0, + 981.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 261.0 + ], + "complex_production_iterations": [ + 318.44573974609375, + 369.6027526855469, + 297.17535400390625 + ], + "solvent_production_iterations": [ + 774.2500610351562, + 969.6221313476562, + 769.7444458007812 + ] + }, + { + "ligand_a": "22", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -0.46697822652815146, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5087411722051505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.924395175705364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.718736681594283, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.072713912961502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -3.7706487870334016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.707477497888135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.836784805755159, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.36351844426278596, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34782585980871744, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41164541013184364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.22326233150553543, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21071395449873775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2144262022764775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09934954562264015, + 0.1254556432751139, + 0.10880822563875345 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13151415163177207, + 0.13294944787974122, + 0.13379924096232848 + ], + "complex_smallest_replica_mixing": [ + 0.03444676409185804, + 0.055970149253731345, + 0.043319415448851775 + ], + "solvent_smallest_replica_mixing": [ + 0.0826592517694641, + 0.0884732052578362, + 0.09605662285136501 + ], + "complex_equilibration_iterations": [ + 1041.0, + 1061.0, + 1041.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 558.305908203125, + 474.6686706542969, + 489.5664367675781 + ], + "solvent_production_iterations": [ + 982.0109252929688, + 946.304443359375, + 992.7656860351562 + ] + }, + { + "ligand_a": "31", + "ligand_b": "1oi9", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -0.8892350154350623, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2511529723775368, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 24.10020796132593, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.07219011216786, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.605915622508206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 24.663331934704626, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.877200891443646, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.905485916158902, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8640126271375952, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1722505219331807, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9294720526695851, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6622842388135374, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6812085553393344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6492098348190484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09950853737884174, + 0.10664233906376715, + 0.10013882168192535 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11192235319788602, + 0.11905226657570328, + 0.11241909136086924 + ], + "complex_smallest_replica_mixing": [ + 0.02901430842607313, + 0.02710027100271003, + 0.02147239263803681 + ], + "solvent_smallest_replica_mixing": [ + 0.03210313447927199, + 0.03665318503538928, + 0.04256965944272446 + ], + "complex_equilibration_iterations": [ + 741.0, + 1261.0, + 1021.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 510.3885498046875, + 308.84796142578125, + 480.1813049316406 + ], + "solvent_production_iterations": [ + 1064.71142578125, + 1079.691162109375, + 1134.79248046875 + ] + }, + { + "ligand_a": "30", + "ligand_b": "31", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.2203689650126499, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.22228162267254045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 27.839262957751128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 27.969508474965945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 27.45694983954709, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 27.480177046705283, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 27.532283029296945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 27.59215430122398, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3016525502419653, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2626430105502112, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24683048373731845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1774663628349119, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18619729982466637, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17559141783774196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13936836668783695, + 0.14166400972830262, + 0.1457132821998186 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14042190199657106, + 0.14260359949798324, + 0.14656027712180192 + ], + "complex_smallest_replica_mixing": [ + 0.1017191977077364, + 0.13345864661654136, + 0.11469933184855234 + ], + "solvent_smallest_replica_mixing": [ + 0.12151702786377709, + 0.1198179979777553, + 0.1321689259645464 + ], + "complex_equilibration_iterations": [ + 1301.0, + 1201.0, + 1101.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 338.70550537109375, + 443.48004150390625, + 495.0538330078125 + ], + "solvent_production_iterations": [ + 949.057373046875, + 887.3510131835938, + 943.265869140625 + ] + }, + { + "ligand_a": "21", + "ligand_b": "20", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -1.3731088298922578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6215584161474303, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.2968314995987185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.344856465067085, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.840223133290839, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.7706373908271793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.7163102253500586, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.8756369921026315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.35025649072191145, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.30346890109646957, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.47955530560958926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.24695069574946898, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2584739368326629, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2646709037436796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17064755566786122, + 0.1700735906953286, + 0.15535020761612284 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17494121805079946, + 0.17759506942783043, + 0.17672893815856452 + ], + "complex_smallest_replica_mixing": [ + 0.07686084142394822, + 0.1103082851637765, + 0.08635097493036212 + ], + "solvent_smallest_replica_mixing": [ + 0.13710554951033732, + 0.13253697383390217, + 0.1390293225480283 + ], + "complex_equilibration_iterations": [ + 1381.0, + 961.0, + 1281.0 + ], + "solvent_equilibration_iterations": [ + 161.0, + 241.0, + 21.0 + ], + "complex_production_iterations": [ + 337.6913757324219, + 433.6641540527344, + 219.16859436035156 + ], + "solvent_production_iterations": [ + 1062.802490234375, + 948.7938842773438, + 934.2105712890625 + ] + }, + { + "ligand_a": "1h1s", + "ligand_b": "31", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.6606290093160148, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20369438346730773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 15.166628537889833, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.179671301839083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.406905634281847, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 14.604521842999363, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.374037540278866, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.792759062784492, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5127168611774268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.38518290896990814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5993249962500328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3764694082486229, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3934732992645532, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.40469122199797436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09974583095383414, + 0.16143053926748446, + 0.16109303064655336 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1441780305980561, + 0.13416344001386196, + 0.13515489542894746 + ], + "complex_smallest_replica_mixing": [ + 0.02460456942003515, + 0.08740831295843521, + 0.07822085889570553 + ], + "solvent_smallest_replica_mixing": [ + 0.05409504550050556, + 0.04897739504843918, + 0.04592363261093911 + ], + "complex_equilibration_iterations": [ + 861.0, + 1181.0, + 1021.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 141.0, + 61.0 + ], + "complex_production_iterations": [ + 494.7109680175781, + 496.9997253417969, + 304.73529052734375 + ], + "solvent_production_iterations": [ + 986.6094970703125, + 962.207763671875, + 931.0782470703125 + ] + }, + { + "ligand_a": "30", + "ligand_b": "29", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -1.546828625083208, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6773769822092345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -42.61700384775779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -41.55904174593396, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -43.19188474259557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -40.96411737287443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -40.880321121832026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -40.88300596633125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.2070077391559244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2877188823982717, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.8140226158033248, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.8132292327019033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5514014009963424, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5964624348217054, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.038132626984236986, + 0.036193502273023266, + 0.020468317895139962 + ], + "solvent_smallest_mbar_overlaps": [ + 0.04603813458820576, + 0.041778733903667424, + 0.046851032253493706 + ], + "complex_smallest_replica_mixing": [ + 0.004889975550122249, + 0.0024630541871921183, + 0.0 + ], + "solvent_smallest_replica_mixing": [ + 0.005055611729019211, + 0.0041279669762641896, + 0.006066734074823054 + ], + "complex_equilibration_iterations": [ + 1181.0, + 781.0, + 1541.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 501.9479675292969, + 448.9684143066406, + 223.81851196289062 + ], + "solvent_production_iterations": [ + 863.67626953125, + 1080.143310546875, + 854.702880859375 + ] + }, + { + "ligand_a": "1oiy", + "ligand_b": "1oi9", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -0.4345734111435142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2586620412426466, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 23.538292399657426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.17651169742482, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.955360601825827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 23.525586210240903, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.699325817167395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.748972904930334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7531702778984376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5234530948887233, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5814267195426924, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3478798743679515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3653637796485547, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3784329623660147, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10719008132942079, + 0.10224779209596954, + 0.09745965814516308 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13168453324822368, + 0.12616977733714255, + 0.130133808997412 + ], + "complex_smallest_replica_mixing": [ + 0.04467084639498432, + 0.029792746113989636, + 0.0389087656529517 + ], + "solvent_smallest_replica_mixing": [ + 0.06281920326864147, + 0.07002022244691608, + 0.07810920121334682 + ], + "complex_equilibration_iterations": [ + 1361.0, + 841.0, + 881.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 219.0671844482422, + 376.1266174316406, + 390.01220703125 + ], + "solvent_production_iterations": [ + 1072.347412109375, + 915.6427001953125, + 930.7997436523438 + ] + }, + { + "ligand_a": "21", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.43099851035672687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.28546341132919395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.9122962464704525, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.008787548287249, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.361608432850073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.32762161536163, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.3491687702055115, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.3129063109704524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2625961231229545, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4760206032403888, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.31940360507106547, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16735790095009787, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1750628176390816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1755315378336956, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11889871290984468, + 0.1229354980990118, + 0.11533546746610378 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12265249962403739, + 0.12426390171722539, + 0.12136207578141993 + ], + "complex_smallest_replica_mixing": [ + 0.08495821727019498, + 0.08447937131630648, + 0.09202453987730061 + ], + "solvent_smallest_replica_mixing": [ + 0.09957850368809273, + 0.09883720930232558, + 0.09662398137369034 + ], + "complex_equilibration_iterations": [ + 1281.0, + 981.0, + 1021.0 + ], + "solvent_equilibration_iterations": [ + 101.0, + 21.0, + 281.0 + ], + "complex_production_iterations": [ + 330.0639953613281, + 210.91122436523438, + 476.239501953125 + ], + "solvent_production_iterations": [ + 1104.021484375, + 995.6156616210938, + 982.9886474609375 + ] + }, + { + "ligand_a": "22", + "ligand_b": "1oi9", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -1.6447187207059093, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.17639288882101328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 5.412287495901094, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.314302476821718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.0388446273387695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.927524270268853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.793252694871322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.978813797039135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5624373893877224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5340154576833268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4619772423176562, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.33903064690319856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3260350587747342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.331065301736958, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.0849335322214203, + 0.09648690833592516, + 0.07065286943461375 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13606035248896858, + 0.13707012323791926, + 0.13710937788108593 + ], + "complex_smallest_replica_mixing": [ + 0.02164685908319185, + 0.023035230352303523, + 0.024294670846394983 + ], + "solvent_smallest_replica_mixing": [ + 0.04196157735085945, + 0.06294236602628918, + 0.0551061678463094 + ], + "complex_equilibration_iterations": [ + 821.0, + 1261.0, + 1361.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 434.8851013183594, + 340.0262451171875, + 299.6397399902344 + ], + "solvent_production_iterations": [ + 1054.4638671875, + 996.025146484375, + 990.3427734375 + ] + }, + { + "ligand_a": "28", + "ligand_b": "32", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 1.5847679570711648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.022538842102639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 58.51774103058966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 60.62674402212915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 60.73864302386149, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 58.34916278060136, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 58.438380896894365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 58.341280527871064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6080754527940431, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6659685643555453, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8332935068410988, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5251701269476554, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5568555966229316, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5270411565984267, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1140870536077562, + 0.0973807014221717, + 0.09232613980706078 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11323858535423915, + 0.11254309548579164, + 0.1001288399869329 + ], + "complex_smallest_replica_mixing": [ + 0.03850855745721271, + 0.0332244008714597, + 0.021861777150916785 + ], + "solvent_smallest_replica_mixing": [ + 0.06395348837209303, + 0.07536973833902162, + 0.054853387259858444 + ], + "complex_equilibration_iterations": [ + 1181.0, + 1081.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 241.0, + 21.0 + ], + "complex_production_iterations": [ + 320.28643798828125, + 364.6217041015625, + 319.765869140625 + ], + "solvent_production_iterations": [ + 1038.7308349609375, + 970.5385131835938, + 1048.135498046875 + ] + }, + { + "ligand_a": "1oiu", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 2.1893431535630796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.22768223063901583, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 56.87739221058173, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 56.929323545123395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 57.32292922371105, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 54.706225512914266, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.882363281944436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.97302672386824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6017191758268129, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7065430470786247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7340888009759042, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4568186949128741, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.47115425621790175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.42099406437335096, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11400584264970835, + 0.1109089276639627, + 0.10546425942155897 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11444141387448606, + 0.11848056341106225, + 0.11600956655939415 + ], + "complex_smallest_replica_mixing": [ + 0.029684601113172542, + 0.026119402985074626, + 0.02842003853564547 + ], + "solvent_smallest_replica_mixing": [ + 0.04373104145601618, + 0.0521155830753354, + 0.04398382204246714 + ], + "complex_equilibration_iterations": [ + 921.0, + 1061.0, + 961.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 455.0863037109375, + 325.369384765625, + 397.63720703125 + ], + "solvent_production_iterations": [ + 1109.6650390625, + 956.732177734375, + 1163.6634521484375 + ] + }, + { + "ligand_a": "17", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.9217770138361816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.0703536872331711, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.404404744406146, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.462575407485188, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.348116877313816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -5.351827119689124, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.37495986413093, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.2536410868936425, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.11348631838898042, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1439994593014991, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16689686874581752, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0904347240122727, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09033126357895327, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08637131671421527, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09852888755201207, + 0.09946015751526578, + 0.10297830737619738 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09771961638966531, + 0.10114591948064462, + 0.10216311495914839 + ], + "complex_smallest_replica_mixing": [ + 0.08786078098471986, + 0.09322820037105752, + 0.08531409168081494 + ], + "solvent_smallest_replica_mixing": [ + 0.07937310414560161, + 0.08746208291203236, + 0.08746208291203236 + ], + "complex_equilibration_iterations": [ + 821.0, + 921.0, + 821.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 581.1737670898438, + 372.3524475097656, + 268.842041015625 + ], + "solvent_production_iterations": [ + 867.3816528320312, + 883.8969116210938, + 864.2963256835938 + ] + }, + { + "ligand_a": "30", + "ligand_b": "1h1s", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -0.7279533962345983, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6199695665829784, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.568785568917798, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.101050553160787, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.622773259032005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -5.723841034941002, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.567460060797103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.817448096668687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6195357312166733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5153005378249831, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7844027311494755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5588166226632335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5373150808568878, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.597263708981981, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.05192836382338945, + 0.05689976802547035, + 0.08044097600791428 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0759144532944516, + 0.06757743838236169, + 0.07812014437936247 + ], + "complex_smallest_replica_mixing": [ + 0.011583011583011582, + 0.006993006993006993, + 0.0074211502782931356 + ], + "solvent_smallest_replica_mixing": [ + 0.014963880288957688, + 0.011122345803842264, + 0.023255813953488372 + ], + "complex_equilibration_iterations": [ + 1481.0, + 1141.0, + 921.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 218.300048828125, + 584.5823364257812, + 432.52569580078125 + ], + "solvent_production_iterations": [ + 1069.6046142578125, + 1137.824951171875, + 874.3845825195312 + ] + }, + { + "ligand_a": "31", + "ligand_b": "29", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.1876521331275356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7673860362395718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -42.81165485425626, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -41.687053631606766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -43.491249390455174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -42.9948666515097, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -42.97269738412846, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -42.585350240062674, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.2538379362515049, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1825612262860608, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.3109015757825626, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.5020466827623618, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2400030879609454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.363877644310389, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.054078332561620035, + 0.047477929280606915, + 0.05035236203992165 + ], + "solvent_smallest_mbar_overlaps": [ + 0.055022327437349534, + 0.053064078188042416, + 0.05416976817516458 + ], + "complex_smallest_replica_mixing": [ + 0.008350730688935281, + 0.004555808656036446, + 0.011655011655011656 + ], + "solvent_smallest_replica_mixing": [ + 0.007583417593528817, + 0.008088978766430738, + 0.00910010111223458 + ], + "complex_equilibration_iterations": [ + 1041.0, + 1121.0, + 1141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 497.0038146972656, + 462.2193603515625, + 323.8277282714844 + ], + "solvent_production_iterations": [ + 660.0781860351562, + 1151.2952880859375, + 734.53662109375 + ] + }, + { + "ligand_a": "17", + "ligand_b": "1oiu", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -1.0875031932652135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3309781239587906, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -16.87743258874234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.60373200383794, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.06947962471247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -16.24202176928763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -15.941194230946355, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.104918637263133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9724517431026142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8852933436652288, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0227886146314529, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5853554170468427, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6280176794477721, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6810407385369341, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.0589757118546972, + 0.035654566235934035, + 0.10034811394584121 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08097630400492872, + 0.0801821610850042, + 0.07930378312712354 + ], + "complex_smallest_replica_mixing": [ + 0.008130081300813009, + 0.004694835680751174, + 0.01768172888015717 + ], + "solvent_smallest_replica_mixing": [ + 0.01805985552115583, + 0.024772497472194135, + 0.021450459652706845 + ], + "complex_equilibration_iterations": [ + 1261.0, + 721.0, + 981.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 401.98834228515625, + 359.2268371582031, + 346.32977294921875 + ], + "solvent_production_iterations": [ + 1174.6246337890625, + 1120.55078125, + 934.3267822265625 + ] + }, + { + "ligand_a": "31", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.4177905416005778, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.14523169416342288, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 24.50105379745992, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.540691357184755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.784440419282006, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 24.123459933044128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.293048168533016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.15630584754781, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5268226659656196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.48195886612774524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5734459458013018, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.33057976261141164, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34272027598754784, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3399958570663768, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10416283755126578, + 0.10770365090344183, + 0.11975171436420451 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12942686314707125, + 0.12915389237065208, + 0.1314076143025095 + ], + "complex_smallest_replica_mixing": [ + 0.04420432220039293, + 0.029132791327913278, + 0.04484304932735426 + ], + "solvent_smallest_replica_mixing": [ + 0.05813953488372093, + 0.05358948432760364, + 0.04701718907987867 + ], + "complex_equilibration_iterations": [ + 981.0, + 1261.0, + 661.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 515.3630981445312, + 351.12518310546875, + 388.7869873046875 + ], + "solvent_production_iterations": [ + 1061.6817626953125, + 919.6490478515625, + 1088.7093505859375 + ] + }, + { + "ligand_a": "26", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 1.0648156745796529, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.22788975813875467, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -5.122981836726276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.127616136326207, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.6447939658100985, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -6.017104149465282, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.007909350689271, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.064825462446987, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.30402459290263484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4119661875358245, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33284273342152676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.166106573754869, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.219555755172618, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17330453517959293, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12093049942318089, + 0.12396506544027355, + 0.1194938648968226 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12049159174836507, + 0.12419293274294045, + 0.12318943502848809 + ], + "complex_smallest_replica_mixing": [ + 0.09564860426929392, + 0.09640522875816994, + 0.10501193317422435 + ], + "solvent_smallest_replica_mixing": [ + 0.11455108359133127, + 0.0935288169868554, + 0.10566228513650151 + ], + "complex_equilibration_iterations": [ + 781.0, + 1081.0, + 1161.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 487.4646911621094, + 218.9479522705078, + 285.6133728027344 + ], + "solvent_production_iterations": [ + 1025.102294921875, + 654.84619140625, + 1002.605712890625 + ] + }, + { + "ligand_a": "1h1s", + "ligand_b": "32", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 2.0197576707352027, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6896633014117087, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 40.46279136944883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 40.58482772458356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 39.0670781640135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 37.98764493646057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 38.074653452940524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 37.9931258564392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3917125755434823, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4232606941696656, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3001913274327877, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.23558414359575447, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2684823595694735, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22787405098091001, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1056023593412487, + 0.10286855586280107, + 0.12843944857856698 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12765245779690337, + 0.1253477953410226, + 0.12284644955438269 + ], + "complex_smallest_replica_mixing": [ + 0.03726287262872629, + 0.04287598944591029, + 0.06927710843373494 + ], + "solvent_smallest_replica_mixing": [ + 0.08518705763397372, + 0.08998988877654196, + 0.0839231547017189 + ], + "complex_equilibration_iterations": [ + 1261.0, + 1241.0, + 1501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 279.78790283203125, + 412.9281005859375, + 245.52000427246094 + ], + "solvent_production_iterations": [ + 1023.3192749023438, + 849.350830078125, + 1134.6707763671875 + ] + }, + { + "ligand_a": "1h1r", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 0.8826041530677927, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.06479774856805054, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -0.5674970700065425, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.5753554047501447, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.6864558295844448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.4706863169950688, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.5421957856413728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.4642386609080682, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.10529804642107408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08567869157534737, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16931362704726155, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06902095739498705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05896452755882816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.059204140479249, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09652193828768107, + 0.09943846708746819, + 0.09944174186414186 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10109676879292398, + 0.10051046868341751, + 0.09978315890714212 + ], + "complex_smallest_replica_mixing": [ + 0.08890214797136038, + 0.09368191721132897, + 0.08153241650294696 + ], + "solvent_smallest_replica_mixing": [ + 0.08897876643073811, + 0.1064206268958544, + 0.09074823053589484 + ], + "complex_equilibration_iterations": [ + 1161.0, + 1081.0, + 981.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 360.86822509765625, + 495.7085266113281, + 151.36375427246094 + ], + "solvent_production_iterations": [ + 720.6437377929688, + 1014.52783203125, + 1008.5590209960938 + ] + }, + { + "ligand_a": "26", + "ligand_b": "1oi9", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -0.09222554386136503, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5069364591415741, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.2939346302578399, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.18964027045711365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.9162569480025214, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.28671232226938187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.19925007069567555, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.04932356365264274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4194537494106695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.39988398349965726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5005685306617937, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2960443263900015, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32265952855463337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3140084669176151, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14384085998733148, + 0.13919676552930937, + 0.13534917835892296 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14405214702428318, + 0.14123528886919998, + 0.14328519900782888 + ], + "complex_smallest_replica_mixing": [ + 0.06514476614699331, + 0.06691297208538588, + 0.05827505827505827 + ], + "solvent_smallest_replica_mixing": [ + 0.06486210418794688, + 0.08518705763397372, + 0.08796764408493428 + ], + "complex_equilibration_iterations": [ + 1101.0, + 781.0, + 1141.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 357.07928466796875, + 527.8270263671875, + 408.9176940917969 + ], + "solvent_production_iterations": [ + 981.5029296875, + 938.4295654296875, + 937.9960327148438 + ] + }, + { + "ligand_a": "20", + "ligand_b": "1h1q", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": 1.549593262286102, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.45338391048451726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 21.061334646745294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.97319060815102, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.063690791717345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 20.166778337556945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.168186524006718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.114471398191693, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3251116554163015, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33712373014382113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35677366878302597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.19526477856626462, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17871399879784033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19347940838458616, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14562313405375918, + 0.14883547777557699, + 0.13103130485899225 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15247301354762913, + 0.1501769831825238, + 0.1417288076762492 + ], + "complex_smallest_replica_mixing": [ + 0.08315565031982942, + 0.0700339558573854, + 0.05650319829424307 + ], + "solvent_smallest_replica_mixing": [ + 0.10313447927199192, + 0.10995955510616785, + 0.09232769830949285 + ], + "complex_equilibration_iterations": [ + 1061.0, + 821.0, + 1061.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 461.0 + ], + "complex_production_iterations": [ + 402.7308044433594, + 450.9363708496094, + 496.2143859863281 + ], + "solvent_production_iterations": [ + 945.9810180664062, + 1063.67919921875, + 912.0364379882812 + ] + }, + { + "ligand_a": "17", + "ligand_b": "1h1r", + "system_group": "jacs_set", + "system_name": "cdk2", + "ddg": { + "magnitude": -0.0615152222919777, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.007617537805216742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.295664289505464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.286324701717679, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.279236971591845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.23009091535305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.221356306190457, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.225233074395546, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.062456304194494175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06599125175917585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06269500682725361, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.037030566580435624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03895878092290009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03824862746865415, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11814361862464226, + 0.11951234243309533, + 0.1197076187768 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11940634900529061, + 0.11938841114787871, + 0.11898090571021348 + ], + "complex_smallest_replica_mixing": [ + 0.1193516699410609, + 0.12164579606440072, + 0.12305122494432072 + ], + "solvent_smallest_replica_mixing": [ + 0.1185540950455005, + 0.12306501547987617, + 0.12537917087967643 + ], + "complex_equilibration_iterations": [ + 981.0, + 881.0, + 1101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 384.5016174316406, + 372.7445983886719, + 403.10693359375 + ], + "solvent_production_iterations": [ + 1050.0994873046875, + 1036.1044921875, + 957.8634033203125 + ] + }, + { + "ligand_a": "18634-1", + "ligand_b": "18652-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.2636977441039008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1485746590613526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 35.66988647529507, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.59327323268198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.36157851158423, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 35.18081337400354, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.30976300980304, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.34306860344301, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9313072455340613, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0202323871321235, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1231168085547663, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7910918108747967, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7831744679195132, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8446471752693236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.06845288468575607, + 0.06349484631574412, + 0.060418590781934824 + ], + "solvent_smallest_mbar_overlaps": [ + 0.07584061739148928, + 0.07318641781173657, + 0.0696541375666728 + ], + "complex_smallest_replica_mixing": [ + 0.018802228412256268, + 0.021714922048997772, + 0.014855687606112054 + ], + "solvent_smallest_replica_mixing": [ + 0.018958543983822043, + 0.01870576339737108, + 0.018452982810920122 + ], + "complex_equilibration_iterations": [ + 1281.0, + 1101.0, + 821.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 440.3838806152344, + 403.2672119140625, + 361.8036804199219 + ], + "solvent_production_iterations": [ + 970.5800170898438, + 941.168212890625, + 827.4832763671875 + ] + }, + { + "ligand_a": "18659-1", + "ligand_b": "18658-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -1.2662618876082572, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.9798449046109878, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -13.256047542558763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -11.036331968536313, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.71492128886544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -11.419715119363394, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.80190186032752, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.986898157444836, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6179160143596395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.723640340806068, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6406993898160909, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5860470777335447, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5638265590039587, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5101129928981707, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10129052921229739, + 0.1021588981304433, + 0.08350162496051712 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09251142872961494, + 0.08325655497699268, + 0.09019050773294407 + ], + "complex_smallest_replica_mixing": [ + 0.017241379310344827, + 0.038053949903660886, + 0.02185792349726776 + ], + "solvent_smallest_replica_mixing": [ + 0.02395048439181916, + 0.026983094928478543, + 0.020475227502527806 + ], + "complex_equilibration_iterations": [ + 1361.0, + 961.0, + 901.0 + ], + "solvent_equilibration_iterations": [ + 141.0, + 461.0, + 21.0 + ], + "complex_production_iterations": [ + 378.1383361816406, + 394.1395568847656, + 442.67718505859375 + ], + "solvent_production_iterations": [ + 935.860107421875, + 932.5654296875, + 1068.330322265625 + ] + }, + { + "ligand_a": "18639-1", + "ligand_b": "18637-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.33961303142652355, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.25029866266204276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.246882447511585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.112494631572224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.21918979361435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.874322753560273, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.397469659547882, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.325613553869578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0629230388837556, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0471021075896443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1570208690468005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9060144863387423, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6793977579291456, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.646659148419269, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.04095791597767215, + 0.03764961047033252, + 0.06543089590492303 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09302739237614835, + 0.07826973907958958, + 0.08412347552662346 + ], + "complex_smallest_replica_mixing": [ + 0.010521042084168337, + 0.014135702746365105, + 0.021157167530224525 + ], + "solvent_smallest_replica_mixing": [ + 0.018958543983822043, + 0.033114256825075836, + 0.035136501516683516 + ], + "complex_equilibration_iterations": [ + 1001.0, + 761.0, + 841.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 458.72528076171875, + 589.1836547851562, + 263.9094543457031 + ], + "solvent_production_iterations": [ + 637.7391357421875, + 1049.9569091796875, + 958.6187744140625 + ] + }, + { + "ligand_a": "18626-1", + "ligand_b": "18629-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.17346886393472394, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11093794014862486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.241371262380658, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.1095022324967188, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.26343037009383, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.4279309154366038, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.4517787586487474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.255000782690026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.24407498074786707, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19284277474575137, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19759867045383353, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1008016403482574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11073186802427347, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10697592518376374, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16407715550716365, + 0.16239810009595224, + 0.16416222042201356 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16693822585298126, + 0.16687901464163007, + 0.1669004215622312 + ], + "complex_smallest_replica_mixing": [ + 0.1617954070981211, + 0.18041237113402062, + 0.16336116910229645 + ], + "solvent_smallest_replica_mixing": [ + 0.15748230535894844, + 0.15858798735511065, + 0.16911021233569262 + ], + "complex_equilibration_iterations": [ + 1041.0, + 641.0, + 1041.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 101.0, + 21.0 + ], + "complex_production_iterations": [ + 196.848388671875, + 301.4997253417969, + 284.8509216308594 + ], + "solvent_production_iterations": [ + 1114.6514892578125, + 882.833740234375, + 924.5637817382812 + ] + }, + { + "ligand_a": "17124-1", + "ligand_b": "18637-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.9250881003592077, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.16741017662868302, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 9.69884247987305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.866941529450948, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.467844632494439, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 10.573764296299823, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.652926712208417, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.58220193438782, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.511623680463546, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1377133918286741, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.519249310966812, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8760940207658248, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8026717551838084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8922953705884485, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13200324995368617, + 0.13675875368790527, + 0.1334239162210571 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13307895961546115, + 0.12791031074115897, + 0.13024523734956248 + ], + "complex_smallest_replica_mixing": [ + 0.046822742474916385, + 0.048869143780290794, + 0.04904051172707889 + ], + "solvent_smallest_replica_mixing": [ + 0.05030959752321981, + 0.04853387259858443, + 0.04701718907987867 + ], + "complex_equilibration_iterations": [ + 1401.0, + 761.0, + 1061.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 330.7214660644531, + 547.96337890625, + 327.52459716796875 + ], + "solvent_production_iterations": [ + 1000.6732788085938, + 1197.8126220703125, + 984.973388671875 + ] + }, + { + "ligand_a": "18629-1", + "ligand_b": "18624-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.6882185982791753, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.06275356716515726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.1919789433382941, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.2115106435368548, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.3225937674187953, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.911844337858424, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.9131889053225128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.965705905950533, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.09160156969784959, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09515144445660971, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10911510877830345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.07837068740799454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0794558297353735, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08544169345379589, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10200228411944581, + 0.10253483022587197, + 0.1008238591393462 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09981921177371594, + 0.10110560426875223, + 0.09961667456073037 + ], + "complex_smallest_replica_mixing": [ + 0.0949905482041588, + 0.09026465028355388, + 0.09198542805100182 + ], + "solvent_smallest_replica_mixing": [ + 0.10692618806875633, + 0.10111223458038422, + 0.09757330637007078 + ], + "complex_equilibration_iterations": [ + 941.0, + 941.0, + 901.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 515.3822631835938, + 550.2109985351562, + 446.9254150390625 + ], + "solvent_production_iterations": [ + 1042.0616455078125, + 1098.5078125, + 921.4164428710938 + ] + }, + { + "ligand_a": "18634-1", + "ligand_b": "18631-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.7169769129290819, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13464207648832466, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.7306617161267286, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.642869338434647, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.948285114960884, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.0661255251645685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0033352869562797, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1014246186141652, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2552945303267082, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2960034734187935, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.28352737982387616, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.17520560698708845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19945882782813115, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16638424928349504, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11920355770751044, + 0.1244061296335482, + 0.12155448767814075 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12639253641588255, + 0.1216269635907767, + 0.12326978485105554 + ], + "complex_smallest_replica_mixing": [ + 0.10673234811165845, + 0.10598705501618123, + 0.10456942003514938 + ], + "solvent_smallest_replica_mixing": [ + 0.10717896865520728, + 0.1038928210313448, + 0.10035389282103134 + ], + "complex_equilibration_iterations": [ + 781.0, + 1381.0, + 861.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 368.060546875, + 308.2983703613281, + 326.4116516113281 + ], + "solvent_production_iterations": [ + 982.0154418945312, + 776.7554321289062, + 995.6039428710938 + ] + }, + { + "ligand_a": "18630-1", + "ligand_b": "18632-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.3482719842832962, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13917456111128365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.8539762183650605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.055075323876066, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.167548519452035, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -3.727517994535515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.6082742104460928, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.695991903861665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.27530354863868717, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3264978414909994, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33878952065015244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.19086279388610478, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18690393095107805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1878197666406955, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13646058427125565, + 0.1320981706757421, + 0.13505275578536866 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1375292657700918, + 0.13703360102108902, + 0.13530936399339463 + ], + "complex_smallest_replica_mixing": [ + 0.11717352415026834, + 0.10636856368563685, + 0.1156957928802589 + ], + "solvent_smallest_replica_mixing": [ + 0.11197110423116616, + 0.1231041456016178, + 0.1160262891809909 + ], + "complex_equilibration_iterations": [ + 881.0, + 1261.0, + 1381.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 528.5404052734375, + 384.0991516113281, + 299.94427490234375 + ], + "solvent_production_iterations": [ + 979.9700317382812, + 1133.55810546875, + 1073.3448486328125 + ] + }, + { + "ligand_a": "18628-1_flip", + "ligand_b": "18627-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.5888113968455878, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20392321112097095, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -0.12263379473376465, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.025405469861959153, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.4665924861885334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.40844075369951277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.28117063155856564, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46219105449442777, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3065165465764599, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2556212266903733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2862408557711644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16317273384661118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15051817569465262, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14550057312849324, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1334734576543233, + 0.1312882119257861, + 0.13389811700675552 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1277440706139467, + 0.12614914061903704, + 0.12683137882894402 + ], + "complex_smallest_replica_mixing": [ + 0.11626139817629179, + 0.10349716446124764, + 0.08419023136246787 + ], + "solvent_smallest_replica_mixing": [ + 0.11313394018205461, + 0.10844287158746209, + 0.11299292214357937 + ], + "complex_equilibration_iterations": [ + 1341.0, + 941.0, + 1221.0 + ], + "solvent_equilibration_iterations": [ + 461.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 251.24679565429688, + 461.8987121582031, + 421.7210388183594 + ], + "solvent_production_iterations": [ + 875.0432739257812, + 973.9563598632812, + 1000.4982299804688 + ] + }, + { + "ligand_a": "18638-1", + "ligand_b": "18634-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.3169408918560279, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2846871638644532, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -22.04340196401778, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -21.68800266513419, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.323617105849728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -22.49890306807701, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.257791241996784, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.249150100495996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9509847894481627, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8937576772777249, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7489904402163718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5554475453034076, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5324989659179302, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5579402042948224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11634668074762777, + 0.11474905138587832, + 0.10584294081643257 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09941848138631272, + 0.10941009493824827, + 0.1155894937663812 + ], + "complex_smallest_replica_mixing": [ + 0.041571753986332574, + 0.040342298288508556, + 0.04141104294478527 + ], + "solvent_smallest_replica_mixing": [ + 0.03538928210313448, + 0.04044489383215369, + 0.03816986855409504 + ], + "complex_equilibration_iterations": [ + 1121.0, + 1181.0, + 1021.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 287.5222473144531, + 371.7331848144531, + 472.6631164550781 + ], + "solvent_production_iterations": [ + 1054.0618896484375, + 1078.7950439453125, + 932.8103637695312 + ] + }, + { + "ligand_a": "18639-1", + "ligand_b": "18634-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.772244657840063, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.107172847206634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.831550493532612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.583353762020645, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.74060698825808, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -5.514120371381557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.446619813992587, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.511505031957381, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3265594374557762, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34499815614263274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46834626993254, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.26291136108720853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2629057578005396, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2922884097969639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08276750208845643, + 0.08191863761764626, + 0.07984117225038448 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08634366769436047, + 0.08529360795404148, + 0.08294884240257183 + ], + "complex_smallest_replica_mixing": [ + 0.05310880829015544, + 0.05136540962288687, + 0.04365079365079365 + ], + "solvent_smallest_replica_mixing": [ + 0.05132788559754852, + 0.0500515995872033, + 0.05362614913176711 + ], + "complex_equilibration_iterations": [ + 841.0, + 461.0, + 1621.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 61.0, + 41.0 + ], + "complex_production_iterations": [ + 530.6121826171875, + 475.4713134765625, + 214.0880126953125 + ], + "solvent_production_iterations": [ + 976.242431640625, + 1129.203369140625, + 933.3103637695312 + ] + }, + { + "ligand_a": "17124-1", + "ligand_b": "18634-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.04475465542652313, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.129488762072137, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -0.7097915820519227, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.9795007597242128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.7372916370903035, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.8728893007828168, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.7906408914359327, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.897317752927259, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.22256158952959665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2116949984720101, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22578845132542694, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.12896553266690405, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11369623225323344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12496102446680112, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10960182211230056, + 0.10719042846108305, + 0.10138950910152104 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0890917425431821, + 0.09088049813118686, + 0.09007531965942214 + ], + "complex_smallest_replica_mixing": [ + 0.0899830220713073, + 0.07969034608378871, + 0.0768025078369906 + ], + "solvent_smallest_replica_mixing": [ + 0.06566200215285253, + 0.07153690596562184, + 0.06268958543983821 + ], + "complex_equilibration_iterations": [ + 821.0, + 901.0, + 1361.0 + ], + "solvent_equilibration_iterations": [ + 141.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 198.78314208984375, + 271.7618713378906, + 200.3223114013672 + ], + "solvent_production_iterations": [ + 920.2294311523438, + 1097.6505126953125, + 940.2256469726562 + ] + }, + { + "ligand_a": "18658-1", + "ligand_b": "18631-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.7239818925758073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.9167562594261061, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.721857927922233, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.499414651195487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.899550470093125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 19.221484174179132, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.873983134149544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.853410063154747, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3624920473573828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4329828120124081, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36078089491643783, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.25315776072007484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3131058161203312, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3418267319376412, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14478688065887368, + 0.14673567474038782, + 0.14885061421703105 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15128649868155383, + 0.14718655639194686, + 0.14647318468679038 + ], + "complex_smallest_replica_mixing": [ + 0.05400890868596882, + 0.12145242070116861, + 0.10029498525073746 + ], + "solvent_smallest_replica_mixing": [ + 0.10237613751263903, + 0.10010111223458039, + 0.0998452012383901 + ], + "complex_equilibration_iterations": [ + 1101.0, + 801.0, + 1321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 344.4856262207031, + 354.93353271484375, + 269.6341247558594 + ], + "solvent_production_iterations": [ + 1037.0634765625, + 801.260498046875, + 758.5322875976562 + ] + }, + { + "ligand_a": "18636-1", + "ligand_b": "18635-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.8097387290596778, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.054606484354869686, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 9.581911627489585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.522454107438627, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.61356894787292, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 8.770925089687998, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.711098250662365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.806695155271738, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6861378513909175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5692940863539278, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6333432176105613, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.48021232323613106, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4332608324052758, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41609654083599346, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.20709190459583543, + 0.21205378841226072, + 0.21164599626169187 + ], + "solvent_smallest_mbar_overlaps": [ + 0.2188489449787922, + 0.21125698762911083, + 0.21638040636769304 + ], + "complex_smallest_replica_mixing": [ + 0.11924119241192412, + 0.11994727592267135, + 0.14655172413793102 + ], + "solvent_smallest_replica_mixing": [ + 0.14433771486349847, + 0.14635995955510617, + 0.14332659251769464 + ], + "complex_equilibration_iterations": [ + 1261.0, + 861.0, + 781.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 373.2877502441406, + 536.4359741210938, + 495.1500244140625 + ], + "solvent_production_iterations": [ + 926.8544311523438, + 1125.3023681640625, + 1183.685791015625 + ] + }, + { + "ligand_a": "18627-1", + "ligand_b": "18633-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.09609899644906639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.12475237805111945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -0.10998572642096284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.37282092857967214, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.24639745128444487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.23582721612890611, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.11454004950577555, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.09053985130319894, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5229241025352926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4871734522064469, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5548755071625171, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.35205790698788925, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34912760396506026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4339405567716085, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.20122966211636298, + 0.20323781108145403, + 0.20314357541979927 + ], + "solvent_smallest_mbar_overlaps": [ + 0.20802879513325157, + 0.2036882466449799, + 0.20219240287588738 + ], + "complex_smallest_replica_mixing": [ + 0.11966604823747681, + 0.13610719322990128, + 0.10306406685236769 + ], + "solvent_smallest_replica_mixing": [ + 0.1261375126390293, + 0.11830131445904954, + 0.13751375137513752 + ], + "complex_equilibration_iterations": [ + 921.0, + 581.0, + 1281.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 181.0 + ], + "complex_production_iterations": [ + 435.9876403808594, + 582.3770751953125, + 354.7471008300781 + ], + "solvent_production_iterations": [ + 1048.36474609375, + 1062.431640625, + 703.3800048828125 + ] + }, + { + "ligand_a": "18659-1", + "ligand_b": "18660-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.288002299699599, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5780685054175392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -17.42454797884707, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.39987312214987, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.450357623342274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -17.904075026488176, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.354195443397003, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.152501355355238, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9199181735750105, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8910709228814725, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9942202536463736, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7833491836621476, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9471583616179232, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8046965985868284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10100916083543619, + 0.1107583701201261, + 0.08445586633553415 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13511108583684228, + 0.13283744672029044, + 0.13220904883349496 + ], + "complex_smallest_replica_mixing": [ + 0.028251599147121536, + 0.0220763723150358, + 0.02847380410022779 + ], + "solvent_smallest_replica_mixing": [ + 0.042467138523761376, + 0.03740970072239422, + 0.0429726996966633 + ], + "complex_equilibration_iterations": [ + 1061.0, + 1161.0, + 1121.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 532.5335083007812, + 325.7008972167969, + 469.1072692871094 + ], + "solvent_production_iterations": [ + 994.9170532226562, + 741.8557739257812, + 1042.658203125 + ] + }, + { + "ligand_a": "18631-1", + "ligand_b": "18625-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 1.944181458439483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4081635032041799, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.537517587673313, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.643569310958675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9251290924836684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.3083550871870446, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05769277437240202, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.0923762457622395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5581948729403335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.47805848728370454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.577772454071162, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3393150067859673, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35140881281674385, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.39928962929690315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.20355614155825366, + 0.198079059979216, + 0.19871736290450215 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1874484978937979, + 0.18470940786037213, + 0.17189810828355598 + ], + "complex_smallest_replica_mixing": [ + 0.11451942740286299, + 0.1255868544600939, + 0.10553633217993079 + ], + "solvent_smallest_replica_mixing": [ + 0.12032355915065723, + 0.09049544994944388, + 0.0839231547017189 + ], + "complex_equilibration_iterations": [ + 1021.0, + 721.0, + 1421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 386.3453063964844, + 594.6355590820312, + 235.58831787109375 + ], + "solvent_production_iterations": [ + 992.2356567382812, + 928.1627197265625, + 844.9407958984375 + ] + }, + { + "ligand_a": "18636-1", + "ligand_b": "18625-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.3364969611062152, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.03255853059208962, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.0693637462715024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.0691685764828347, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.097221764684243, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.7826386481727488, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.7316250074294226, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.7119995485177613, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.16130424302159108, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15851097052814708, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13878989850081339, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.119399817249925, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11912888408339814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12305107938378079, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.139271560525767, + 0.14106149960753753, + 0.14074652288355258 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14138749890486366, + 0.14084497362141438, + 0.14083598669221026 + ], + "complex_smallest_replica_mixing": [ + 0.12014314928425358, + 0.1261180679785331, + 0.13827655310621242 + ], + "solvent_smallest_replica_mixing": [ + 0.11171310629514963, + 0.12209302325581395, + 0.11716171617161716 + ], + "complex_equilibration_iterations": [ + 1021.0, + 881.0, + 1001.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 181.0 + ], + "complex_production_iterations": [ + 474.1339416503906, + 471.66168212890625, + 553.6300659179688 + ], + "solvent_production_iterations": [ + 1017.0621337890625, + 953.1380615234375, + 925.39111328125 + ] + }, + { + "ligand_a": "18631-1", + "ligand_b": "18624-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 2.1388611276413982, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.15750388966598144, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 11.209683671751565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.837716037723654, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.948780038474206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 8.851792472475472, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.837418744858828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.890385147690932, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4472646822229626, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26831184711890455, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3192181741500624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16659199982751624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18560644642103763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1879777888934527, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11886993603658955, + 0.11931468215084964, + 0.11714670870888812 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12266912628690403, + 0.11917380330363789, + 0.12005862170128821 + ], + "complex_smallest_replica_mixing": [ + 0.08187772925764192, + 0.08351893095768374, + 0.08528784648187633 + ], + "solvent_smallest_replica_mixing": [ + 0.0922649140546006, + 0.09630940343781598, + 0.09984833164812942 + ], + "complex_equilibration_iterations": [ + 1541.0, + 1101.0, + 1061.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 195.990234375, + 479.21923828125, + 415.7528991699219 + ], + "solvent_production_iterations": [ + 1266.197998046875, + 1117.5028076171875, + 1038.13818359375 + ] + }, + { + "ligand_a": "18659-1", + "ligand_b": "18634-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.7746370817283328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4056644571712651, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 22.127906393121407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.092513856058332, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.451080659970028, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 23.251095223997716, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.34211810278685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.40219882755021, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4868375466368843, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4193706112387149, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.48107839587922113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3815459636802797, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3865174073680106, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4342131864391493, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13961585880866464, + 0.1399057098589881, + 0.1128870732559053 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13481937356821375, + 0.13616673941465657, + 0.14229656839294755 + ], + "complex_smallest_replica_mixing": [ + 0.06486042692939245, + 0.060085836909871244, + 0.030343007915567283 + ], + "solvent_smallest_replica_mixing": [ + 0.06471183013144591, + 0.054600606673407485, + 0.05712841253791709 + ], + "complex_equilibration_iterations": [ + 781.0, + 601.0, + 1241.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 411.09747314453125, + 590.4766235351562, + 391.1192626953125 + ], + "solvent_production_iterations": [ + 1075.361572265625, + 1084.8203125, + 817.0911254882812 + ] + }, + { + "ligand_a": "18635-1", + "ligand_b": "18625-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.554232681855269, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1470767736717867, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.0473656116156675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.905783864551014, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.254157932102446, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -5.470727615155148, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.519897502174328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.553984245373848, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3325440599967432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26299003342570376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4893623629741034, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2097748041421734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2085811187405776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20117656546672671, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17886076809346993, + 0.17237409511438057, + 0.1788047951536771 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17708034792861943, + 0.18033495346242964, + 0.181712018884975 + ], + "complex_smallest_replica_mixing": [ + 0.14486552567237163, + 0.11591220850480109, + 0.11245954692556634 + ], + "solvent_smallest_replica_mixing": [ + 0.12891809908998988, + 0.1261730969760167, + 0.12133468149646107 + ], + "complex_equilibration_iterations": [ + 1181.0, + 541.0, + 1381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 81.0, + 21.0 + ], + "complex_production_iterations": [ + 405.92803955078125, + 707.7655639648438, + 191.18392944335938 + ], + "solvent_production_iterations": [ + 1013.5668334960938, + 1066.931396484375, + 1101.715576171875 + ] + }, + { + "ligand_a": "18638-1", + "ligand_b": "18652-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.20688529851912563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13029679464308347, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 12.956215983332084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.123078583697707, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.271668569102134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 13.35119787429624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.310909436684586, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.309511720708475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1788448022090426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19482284951093312, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18085809332403366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1373136682398776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13617884334641425, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13729142963611748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10830473468400989, + 0.10435768774409361, + 0.10278441299196243 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11444056414142362, + 0.11541591108550794, + 0.11537526224619524 + ], + "complex_smallest_replica_mixing": [ + 0.09225512528473805, + 0.06367432150313153, + 0.08236994219653179 + ], + "solvent_smallest_replica_mixing": [ + 0.09479271991911022, + 0.1051567239635996, + 0.08442871587462084 + ], + "complex_equilibration_iterations": [ + 1121.0, + 1041.0, + 961.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 416.11859130859375, + 433.5850830078125, + 576.6871948242188 + ], + "solvent_production_iterations": [ + 1017.511962890625, + 1068.5111083984375, + 1072.2353515625 + ] + }, + { + "ligand_a": "18628-1_flip", + "ligand_b": "18625-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.4742660015571398, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2545942488703933, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.174858924774069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.881845762499053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.491877372350661, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -3.634604001525677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.739367566607927, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.751812486818761, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.42006669718986733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4761253458446393, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7113169891957044, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.19194337086307928, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18652322733593862, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16203770991624442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15047109942734047, + 0.1457830968911018, + 0.1453389262565512 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1383799717157664, + 0.1367682850947254, + 0.14134319567568837 + ], + "complex_smallest_replica_mixing": [ + 0.0734295415959253, + 0.1031434184675835, + 0.10348583877995643 + ], + "solvent_smallest_replica_mixing": [ + 0.11375126390293225, + 0.12512768130745658, + 0.10616784630940344 + ], + "complex_equilibration_iterations": [ + 821.0, + 981.0, + 1081.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 503.8530578613281, + 357.6508483886719, + 164.22865295410156 + ], + "solvent_production_iterations": [ + 701.6544799804688, + 710.667236328125, + 925.9266967773438 + ] + }, + { + "ligand_a": "18626-1", + "ligand_b": "18624-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.6904712830831218, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.0796919049978364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.5354896590995953, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7103419074928249, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5586755014257574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.11146164720565743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.06641655347062084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.08902858055490949, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1083169412041134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09292066286970176, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0799146978716392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06837066097148414, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05439513264740944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.060612363739094496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10209080146992808, + 0.1084554198708924, + 0.10872082962229006 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09928029793689955, + 0.09973065908718276, + 0.1000124620065385 + ], + "complex_smallest_replica_mixing": [ + 0.09931506849315068, + 0.11015831134564644, + 0.11038961038961038 + ], + "solvent_smallest_replica_mixing": [ + 0.10085945399393327, + 0.08822042467138523, + 0.09525025536261492 + ], + "complex_equilibration_iterations": [ + 1561.0, + 1241.0, + 921.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 203.91494750976562, + 259.7496032714844, + 436.4499206542969 + ], + "solvent_production_iterations": [ + 783.1749877929688, + 1122.39892578125, + 965.71533203125 + ] + }, + { + "ligand_a": "18630-1", + "ligand_b": "18624-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.3654981895327669, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.03261153308553639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.4230715050624247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.4480729521563755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.4067033772882225, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.7791507519794763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.7652262471383504, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.8299654039874977, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.13154316496340962, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10919679494197806, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11746285100409526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0726885090864402, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07684006797180455, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08038581660786316, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10268176050389334, + 0.1010761902453475, + 0.09973332198526154 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0996608805728874, + 0.10081362728186355, + 0.10040632593089924 + ], + "complex_smallest_replica_mixing": [ + 0.09328358208955224, + 0.10899814471243043, + 0.09858387799564271 + ], + "solvent_smallest_replica_mixing": [ + 0.10111223458038422, + 0.09782608695652174, + 0.09378159757330637 + ], + "complex_equilibration_iterations": [ + 1061.0, + 921.0, + 1081.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 349.6940002441406, + 494.6500549316406, + 429.4440002441406 + ], + "solvent_production_iterations": [ + 1139.19482421875, + 1133.8043212890625, + 983.561767578125 + ] + }, + { + "ligand_a": "18632-1", + "ligand_b": "18624-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": 0.811029039563453, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.04477350432929521, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.3276087396161547, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.4310204178965824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.3698300712007736, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.568983382322403, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.546096117520787, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.5802926101799613, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3209872048962467, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2252223827887087, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.333529208853849, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1832902032132728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17223688061598413, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16307811519563678, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12098969524241761, + 0.11883464948375928, + 0.11943085123166933 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12289620178401321, + 0.12017287541040152, + 0.12413468164826844 + ], + "complex_smallest_replica_mixing": [ + 0.10143198090692124, + 0.10139573070607553, + 0.09242761692650334 + ], + "solvent_smallest_replica_mixing": [ + 0.10035389282103134, + 0.10540950455005056, + 0.09908069458631256 + ], + "complex_equilibration_iterations": [ + 1161.0, + 781.0, + 1101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 296.92620849609375, + 509.7030334472656, + 238.135009765625 + ], + "solvent_production_iterations": [ + 988.7882690429688, + 960.8678588867188, + 1090.6612548828125 + ] + }, + { + "ligand_a": "18630-1", + "ligand_b": "18633-1", + "system_group": "jacs_set", + "system_name": "jnk1", + "ddg": { + "magnitude": -0.333125814842103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.07258071860421027, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.6894216089424585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.6479157209333786, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.5823671779383592, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -3.3121203851413497, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.3745815850512675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.2336250930952675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3078950017182417, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29733026854593486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2618252702520715, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16325501005661064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16046895239782621, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17336762676018233, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1638752163348715, + 0.15599440591461455, + 0.15977246214243274 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16411982317511248, + 0.1659285477479484, + 0.16425962774757077 + ], + "complex_smallest_replica_mixing": [ + 0.12475442043222004, + 0.11523046092184369, + 0.12630480167014613 + ], + "solvent_smallest_replica_mixing": [ + 0.13119312436804853, + 0.14206268958543983, + 0.1268958543983822 + ], + "complex_equilibration_iterations": [ + 981.0, + 1001.0, + 1041.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 319.60333251953125, + 337.5713806152344, + 451.14404296875 + ], + "solvent_production_iterations": [ + 1091.3358154296875, + 1064.5196533203125, + 1005.0042114257812 + ] + }, + { + "ligand_a": "49", + "ligand_b": "50", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.507998275936322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.15392213691511125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.287777359119418, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.6389973500574233, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.351030645882812, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.910963737623601, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.955188176439317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.935648268805702, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.11375447444878677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11355366861444803, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11476369243940568, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0899904923213315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08147695053517649, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10088861632469875, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11568039263176272, + 0.11845270870412282, + 0.11478026718991918 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10856107301738957, + 0.10639779190656289, + 0.10808795632963365 + ], + "complex_smallest_replica_mixing": [ + 0.10483870967741936, + 0.10757780784844384, + 0.09419713831478538 + ], + "solvent_smallest_replica_mixing": [ + 0.11653185035389282, + 0.09479271991911022, + 0.10174102285092491 + ], + "complex_equilibration_iterations": [ + 201.0, + 521.0, + 741.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 161.0 + ], + "complex_production_iterations": [ + 794.9622192382812, + 705.5000610351562, + 730.7963256835938 + ], + "solvent_production_iterations": [ + 972.0704956054688, + 1202.5950927734375, + 839.4795532226562 + ] + }, + { + "ligand_a": "37", + "ligand_b": "53", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.939138843295987, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.17827004855906298, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.0999074865933571, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9261589375367882, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6709816580944876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.8080168295307812, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.8321954721990763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.874252310382737, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.09715283737507419, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06288132381244617, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.059616506918821435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.05494331172223101, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.058689476417355106, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0727681463206967, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11609470741494159, + 0.11640288961899505, + 0.11551522699143416 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10163733914878782, + 0.10168175915482021, + 0.10020355553252316 + ], + "complex_smallest_replica_mixing": [ + 0.11627906976744186, + 0.11355311355311355, + 0.11096075778078485 + ], + "solvent_smallest_replica_mixing": [ + 0.09201213346814964, + 0.09732052578361981, + 0.09024266936299292 + ], + "complex_equilibration_iterations": [ + 881.0, + 361.0, + 521.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 469.0626220703125, + 768.234619140625, + 761.2804565429688 + ], + "solvent_production_iterations": [ + 1023.8136596679688, + 899.6972045898438, + 660.6453857421875 + ] + }, + { + "ligand_a": "33", + "ligand_b": "35", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.0951157100293023, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.32999381747393064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.7400145317177002, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.3479101275697698, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5034120731548282, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.316141677594866, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.267385948728379, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.293156236206961, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.057764662188144494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06794896432356483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08099083357466796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.07499719485350954, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07740847166744108, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08625492668786792, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09941734025527986, + 0.10397894594019491, + 0.1062379709442648 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0978368449572563, + 0.09853037465030597, + 0.09851941092029992 + ], + "complex_smallest_replica_mixing": [ + 0.09877529286474973, + 0.10318664643399089, + 0.09876543209876543 + ], + "solvent_smallest_replica_mixing": [ + 0.09805924412665985, + 0.09630940343781598, + 0.0955510616784631 + ], + "complex_equilibration_iterations": [ + 121.0, + 681.0, + 541.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 728.5784301757812, + 690.2747802734375, + 760.1454467773438 + ], + "solvent_production_iterations": [ + 1066.4373779296875, + 1091.2567138671875, + 890.4014282226562 + ] + }, + { + "ligand_a": "42", + "ligand_b": "57", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.023694968402958594, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13248654817604996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 13.840900713738764, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.582562138100618, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.84536400074448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 13.841358290993194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.77869493334487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.719858533454676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3024725949346384, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.38613746766418133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3108438692417982, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2552975129968169, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.27371539288874486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2938475115182135, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12381910765411015, + 0.12314433272090074, + 0.1286123647305771 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1256886081111521, + 0.12879637318282092, + 0.12663788665379097 + ], + "complex_smallest_replica_mixing": [ + 0.06257449344457688, + 0.05491329479768786, + 0.0720164609053498 + ], + "solvent_smallest_replica_mixing": [ + 0.06914344685242518, + 0.06519208381839348, + 0.072992700729927 + ], + "complex_equilibration_iterations": [ + 321.0, + 961.0, + 541.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 281.0, + 81.0 + ], + "complex_production_iterations": [ + 895.0701293945312, + 491.0681457519531, + 725.4332885742188 + ], + "solvent_production_iterations": [ + 1188.650390625, + 947.3717041015625, + 951.51904296875 + ] + }, + { + "ligand_a": "42", + "ligand_b": "68", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.46840287069422004, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10319400960529639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 21.25656213320237, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.44315928962901, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.48209902537744, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 20.91626429556136, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.967260142561795, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.893087398003, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2874104668066895, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3303841503098413, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35105581421582793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.18685712395174922, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1747379157023072, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16832401136441202, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12690666324858282, + 0.12346824646590748, + 0.12460990022483874 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13240569183407114, + 0.13022982993231577, + 0.13353800815239272 + ], + "complex_smallest_replica_mixing": [ + 0.08798283261802575, + 0.08444592790387183, + 0.07931354359925788 + ], + "solvent_smallest_replica_mixing": [ + 0.11919504643962849, + 0.11172901921132457, + 0.12158746208291203 + ], + "complex_equilibration_iterations": [ + 601.0, + 501.0, + 921.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 667.2517700195312, + 555.3443603515625, + 444.1396484375 + ], + "solvent_production_iterations": [ + 821.4024047851562, + 1005.2678833007812, + 998.84765625 + ] + }, + { + "ligand_a": "50", + "ligand_b": "61", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.7172117366652184, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10268983492968559, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -14.171060644276004, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.238637959062283, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.064292828135414, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -14.972965083876478, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.856720733861941, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.795940823730932, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9747651868222468, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7781356687942569, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8741771586672589, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.763681216973919, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6647005199941499, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.725340002075772, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1617742595582611, + 0.15933796961038094, + 0.16582143230167776 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15957310448454065, + 0.17023169671583338, + 0.1635256504765209 + ], + "complex_smallest_replica_mixing": [ + 0.07571075401730532, + 0.0758345428156749, + 0.052503477051460364 + ], + "solvent_smallest_replica_mixing": [ + 0.06319514661274014, + 0.06471183013144591, + 0.06875631951466127 + ], + "complex_equilibration_iterations": [ + 381.0, + 621.0, + 561.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 566.69091796875, + 738.8184204101562, + 582.973388671875 + ], + "solvent_production_iterations": [ + 813.8713989257812, + 1048.2301025390625, + 966.5376586914062 + ] + }, + { + "ligand_a": "28", + "ligand_b": "46 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.0057776891226373, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1533294241490997, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.132892671969856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9465724094866295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9575206489252357, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.8769579463213013, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9917733021342996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.1855875492940315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4958148299352585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4754498546441744, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5320908710103269, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.379525903985377, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3394733516129201, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33823293419091743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12406453269049399, + 0.12708456471083707, + 0.12907721837655353 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1366856986364773, + 0.13783215980349658, + 0.13567327760362338 + ], + "complex_smallest_replica_mixing": [ + 0.042165397170837865, + 0.03966986155484558, + 0.04741833508956796 + ], + "solvent_smallest_replica_mixing": [ + 0.05839231547017189, + 0.07735085945399393, + 0.08825079030558483 + ], + "complex_equilibration_iterations": [ + 161.0, + 121.0, + 101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 101.0 + ], + "complex_production_iterations": [ + 360.7154541015625, + 917.6939697265625, + 705.3765869140625 + ], + "solvent_production_iterations": [ + 834.8082885742188, + 969.1976928710938, + 1044.16455078125 + ] + }, + { + "ligand_a": "60", + "ligand_b": "65", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.3087926498571794, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08578660815019902, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.629594681216811, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.4705552849366827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.6384465135083432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.2402318978865512, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.24838455091847494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.32360208128527257, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.06083367104876416, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06574100391330556, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.059320210608655916, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0737689490322259, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.057598106308311206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05165379414927891, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11012954957153821, + 0.10859526953419979, + 0.11125780915575068 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10221328042174439, + 0.10103572556169524, + 0.10290678895175144 + ], + "complex_smallest_replica_mixing": [ + 0.10993740219092332, + 0.10535506402793947, + 0.10893060295790671 + ], + "solvent_smallest_replica_mixing": [ + 0.09529828109201213, + 0.0935288169868554, + 0.09630940343781598 + ], + "complex_equilibration_iterations": [ + 721.0, + 281.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 650.8385009765625, + 562.0260620117188, + 670.6576538085938 + ], + "solvent_production_iterations": [ + 609.3662109375, + 1081.491943359375, + 1169.599609375 + ] + }, + { + "ligand_a": "27", + "ligand_b": "42", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.405163293679256, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.36817112467024793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -9.140512091395292, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.210746256452463, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.888814414774515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -6.878586522317535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.214238150322644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.931758208944323, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2640479554142512, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2376264005542915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15599716787773882, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4576921804466843, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4195294438994458, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35050779538947263, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1062329306393528, + 0.11067252346709776, + 0.10241602646115615 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10818379600924771, + 0.10727444398646561, + 0.11171635200578359 + ], + "complex_smallest_replica_mixing": [ + 0.0609167671893848, + 0.06531204644412192, + 0.06019070321811681 + ], + "solvent_smallest_replica_mixing": [ + 0.04373104145601618, + 0.0358948432760364, + 0.03867542972699697 + ], + "complex_equilibration_iterations": [ + 341.0, + 621.0, + 321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 646.8929443359375, + 721.5391845703125, + 968.6681518554688 + ], + "solvent_production_iterations": [ + 721.8594360351562, + 719.2982177734375, + 1085.049560546875 + ] + }, + { + "ligand_a": "37", + "ligand_b": "56", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.32051094230607724, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.05749550713309881, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 13.4619233177179, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.528925606031676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.412886224837681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 13.832722238259194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.756599180003468, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 13.775946557242824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3008857535314342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.31891334444491964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32755151460005016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3022948614655612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.27947602499407376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29174280923064244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12406927682666584, + 0.12602806706571196, + 0.12546488203182732 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12454014808845087, + 0.12681770602771597, + 0.12769757861773773 + ], + "complex_smallest_replica_mixing": [ + 0.07446808510638298, + 0.06828528072837632, + 0.06674907292954264 + ], + "solvent_smallest_replica_mixing": [ + 0.06731875719217491, + 0.07355915065722952, + 0.06167846309403438 + ], + "complex_equilibration_iterations": [ + 401.0, + 681.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 261.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 871.3753662109375, + 714.6201782226562, + 691.9373779296875 + ], + "solvent_production_iterations": [ + 835.1417846679688, + 960.573486328125, + 877.6746826171875 + ] + }, + { + "ligand_a": "33", + "ligand_b": "45", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.1038732853775675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3544498566561364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.6351437070132633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.3237927266471976, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.389437579459534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.8846118179077216, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.0354653892785617, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.116676949801009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3247039305154432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5397947618073661, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4082919692362556, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.47169045723684533, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4391844473524337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36954757040461883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10902053100387783, + 0.10844025774197756, + 0.10264421012288441 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11700490851601765, + 0.1191591860878799, + 0.11712636375995585 + ], + "complex_smallest_replica_mixing": [ + 0.044771968854282536, + 0.05047694753577107, + 0.036048064085447265 + ], + "solvent_smallest_replica_mixing": [ + 0.034378159757330634, + 0.04111338100102145, + 0.04474216380182002 + ], + "complex_equilibration_iterations": [ + 201.0, + 741.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 947.7356567382812, + 324.03289794921875, + 684.5336303710938 + ], + "solvent_production_iterations": [ + 796.9307250976562, + 781.3339233398438, + 1124.5458984375 + ] + }, + { + "ligand_a": "26", + "ligand_b": "44", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.7411135755994778, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.044735463777201265, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -21.73895337883068, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -21.64221150026545, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -21.675993977875436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -20.971887572752703, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -20.936709176115432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -20.925221381304997, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2107552489823286, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.28149284539708397, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21245089415406299, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.15528119479392793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16477591421895163, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1607922141947435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13939074194217077, + 0.14287137119159168, + 0.13734820148647617 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13227762821286015, + 0.13337273284087492, + 0.13172632820660674 + ], + "complex_smallest_replica_mixing": [ + 0.11195995785036882, + 0.11935286935286936, + 0.11307420494699646 + ], + "solvent_smallest_replica_mixing": [ + 0.10768452982810921, + 0.12512899896800825, + 0.11046511627906977 + ], + "complex_equilibration_iterations": [ + 101.0, + 361.0, + 301.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 748.2116088867188, + 449.23980712890625, + 783.727294921875 + ], + "solvent_production_iterations": [ + 1154.833251953125, + 1081.2716064453125, + 1095.959716796875 + ] + }, + { + "ligand_a": "42", + "ligand_b": "44", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.6225008075812128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.05033077955011317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.6877804817882842, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.7778442964484962, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.800429047072172, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.12346095869669745, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.15102788028250494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.12406256358611105, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.09706574488577216, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09540671345458654, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09971276747633244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.052446900280529535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05304841951069461, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.059344537370274945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09719772771582944, + 0.09751609979933724, + 0.09686897551937802 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10762965162702472, + 0.10657593231271582, + 0.10768334883618873 + ], + "complex_smallest_replica_mixing": [ + 0.09428794992175274, + 0.08506616257088846, + 0.09802538787023977 + ], + "solvent_smallest_replica_mixing": [ + 0.09959555106167846, + 0.10313447927199192, + 0.10161779575328615 + ], + "complex_equilibration_iterations": [ + 721.0, + 941.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 591.919189453125, + 388.2981262207031, + 375.587890625 + ], + "solvent_production_iterations": [ + 1066.893310546875, + 1045.1463623046875, + 915.8125610351562 + ] + }, + { + "ligand_a": "28", + "ligand_b": "39", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.4079463338651601, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5870619514635025, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -0.2693560512456666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.0832523998890833, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3059281005464435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.10691290620707049, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20258750118706959, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.13234175638696605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2870896067389376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.48945255339126814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33835747713989595, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8169225474654268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6315822514059269, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6887551946222837, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.02755337307884616, + 0.030481157151909934, + 0.01629638786548246 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05030926187071797, + 0.055598037351500325, + 0.04833200449705596 + ], + "complex_smallest_replica_mixing": [ + 0.0, + 0.006675567423230975, + 0.002635046113306983 + ], + "solvent_smallest_replica_mixing": [ + 0.011210762331838564, + 0.011880687563195146, + 0.012133468149646108 + ], + "complex_equilibration_iterations": [ + 1041.0, + 501.0, + 481.0 + ], + "solvent_equilibration_iterations": [ + 661.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 473.4897155761719, + 763.3258666992188, + 695.7334594726562 + ], + "solvent_production_iterations": [ + 725.8027954101562, + 1013.5916137695312, + 1179.5323486328125 + ] + }, + { + "ligand_a": "42", + "ligand_b": "64", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.1685400664023788, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2909204430011233, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -18.102453334840337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.69852786183022, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.30036526853457, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -17.069485444042694, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.802827851674557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.723412970280748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0613592168146173, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8797179973220896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1271900466556284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.757935656608963, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7741916785010033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8172989793723766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14440478816406938, + 0.14291424819522672, + 0.1535061065239205 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14415899947671504, + 0.14869197789170516, + 0.14861393627725558 + ], + "complex_smallest_replica_mixing": [ + 0.04552352048558422, + 0.05434782608695652, + 0.0570430733410943 + ], + "solvent_smallest_replica_mixing": [ + 0.05030333670374115, + 0.05232558139534884, + 0.04853387259858443 + ], + "complex_equilibration_iterations": [ + 681.0, + 941.0, + 281.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 412.4165954589844, + 502.97564697265625, + 534.8042602539062 + ], + "solvent_production_iterations": [ + 1040.3408203125, + 1086.7060546875, + 954.8700561523438 + ] + }, + { + "ligand_a": "26", + "ligand_b": "57", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.6868904409726362, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.058201444692241804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -5.96688776537278, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.9192692632827635, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.856446483666831, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -6.61632611263941, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.6363516441649075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.550597078435968, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1661925735235877, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18553208807625424, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16878968516864865, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1413001922671605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13594722905378342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15138207091481334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14707864271315468, + 0.14797569552222634, + 0.14720845569797342 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14982726097160223, + 0.149874142821991, + 0.14995965999543445 + ], + "complex_smallest_replica_mixing": [ + 0.09474017743979721, + 0.10276796230859835, + 0.07975679542203147 + ], + "solvent_smallest_replica_mixing": [ + 0.09049544994944388, + 0.10490394337714863, + 0.10667340748230536 + ], + "complex_equilibration_iterations": [ + 421.0, + 301.0, + 601.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 733.0402221679688, + 567.9105834960938, + 701.5654907226562 + ], + "solvent_production_iterations": [ + 1014.2537231445312, + 1119.96630859375, + 1010.610107421875 + ] + }, + { + "ligand_a": "33", + "ligand_b": "48 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 5.527931771885318, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6286161908798463, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.4994216473908113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.022740419424690347, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.9912521723364126, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -6.5511117447723475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.208565996055922, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.337531813979598, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.171387278649096, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20659271487079198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17776462736486495, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2629407080656747, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25497739664069485, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2967829659557348, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11778158368932533, + 0.12178721415445973, + 0.12207089868194157 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16020489851136996, + 0.156632491059225, + 0.1565499629287879 + ], + "complex_smallest_replica_mixing": [ + 0.09020902090209021, + 0.07789651293588301, + 0.08633295838020247 + ], + "solvent_smallest_replica_mixing": [ + 0.09462982273201251, + 0.09004127966976264, + 0.09251769464105157 + ], + "complex_equilibration_iterations": [ + 181.0, + 221.0, + 221.0 + ], + "solvent_equilibration_iterations": [ + 81.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 989.2366943359375, + 586.5092163085938, + 619.48681640625 + ], + "solvent_production_iterations": [ + 949.3969116210938, + 1061.239013671875, + 791.9459228515625 + ] + }, + { + "ligand_a": "54", + "ligand_b": "64", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 1.0891187803449789, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13462962928922048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -16.083252211583645, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.116813561465975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.170276216673024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -17.034927361225268, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.34131995895327, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.261451010579034, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8945835456023364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6973375310105124, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9161520294411536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7705827988393477, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7503612193621484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7227862358026972, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1605151829950746, + 0.16107666582909455, + 0.1599452736199434 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16360453149825593, + 0.16515085843534089, + 0.15921085863825662 + ], + "complex_smallest_replica_mixing": [ + 0.06983930778739184, + 0.06039173014145811, + 0.07120500782472614 + ], + "solvent_smallest_replica_mixing": [ + 0.059244126659857, + 0.07002022244691608, + 0.0672396359959555 + ], + "complex_equilibration_iterations": [ + 381.0, + 161.0, + 721.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 658.0967407226562, + 917.1422119140625, + 654.587646484375 + ], + "solvent_production_iterations": [ + 874.1232299804688, + 981.4843139648438, + 1051.5538330078125 + ] + }, + { + "ligand_a": "27", + "ligand_b": "48 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 3.7418132968610496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7042707179920029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.081188845982102, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.5516928735895394, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.8800364047698856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -7.547010416284745, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.606180713871782, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.585166884768151, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.40718231032990754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3103235937750504, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19179774393032073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1963547179105671, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19304122901068263, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17882895571895102, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1082886430344827, + 0.11171984038459262, + 0.11074378276772684 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15324450183734642, + 0.15035054133321823, + 0.15144294799541336 + ], + "complex_smallest_replica_mixing": [ + 0.07287705956907478, + 0.06621392190152801, + 0.07887077997671711 + ], + "solvent_smallest_replica_mixing": [ + 0.09277047522750252, + 0.10768452982810921, + 0.09479271991911022 + ], + "complex_equilibration_iterations": [ + 421.0, + 821.0, + 281.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 386.33251953125, + 460.3756408691406, + 638.1552734375 + ], + "solvent_production_iterations": [ + 1132.9937744140625, + 971.3157348632812, + 1277.28125 + ] + }, + { + "ligand_a": "32", + "ligand_b": "34", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.1618872572686247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.18500814965086668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.0582836586899336, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.6235960198442774, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.738386201828718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.6729247781867054, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.6335877951835565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.6280915351867912, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.08394906338784877, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0872739087590196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09327857611636775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10006214593682301, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0794313910835356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0851251195288698, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12064211891822821, + 0.11710670352829514, + 0.12237543027340533 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1391528694062679, + 0.14119744343155682, + 0.14057527600195582 + ], + "complex_smallest_replica_mixing": [ + 0.10228677379480841, + 0.10973597359735973, + 0.11071932299012693 + ], + "solvent_smallest_replica_mixing": [ + 0.1332982086406744, + 0.134479271991911, + 0.1390293225480283 + ], + "complex_equilibration_iterations": [ + 381.0, + 181.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 101.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 654.2491455078125, + 716.078857421875, + 664.169189453125 + ], + "solvent_production_iterations": [ + 899.4306640625, + 1280.4515380859375, + 1155.8218994140625 + ] + }, + { + "ligand_a": "33", + "ligand_b": "41 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.8422808734139524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.33397147038016306, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 4.250010963765794, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.989305775246887, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.33128911414068, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 5.425736296761189, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.3199045930555, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.351807583578532, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6914183975664053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3607592094359205, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5548301046518901, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7930079369835551, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9450946529716585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9502782081706821, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08188509348286137, + 0.01960048794498605, + 0.08658103446994302 + ], + "solvent_smallest_mbar_overlaps": [ + 0.049001226659117006, + 0.05166618605238598, + 0.050584701202894065 + ], + "complex_smallest_replica_mixing": [ + 0.019359145527369826, + 0.0, + 0.016398158803222096 + ], + "solvent_smallest_replica_mixing": [ + 0.007077856420626896, + 0.012133468149646108, + 0.007583417593528817 + ], + "complex_equilibration_iterations": [ + 501.0, + 421.0, + 261.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 469.4413757324219, + 893.0258178710938, + 632.4476318359375 + ], + "solvent_production_iterations": [ + 1099.9893798828125, + 909.8939819335938, + 874.1201171875 + ] + }, + { + "ligand_a": "42", + "ligand_b": "51", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.7698765521859494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.30251278604137605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.902361543531936, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.422623342901703, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.10011472755464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.9418154915428876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.1810958402709186, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9925586256166243, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.16057105657086404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1327055445700247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14493864284289, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0684413366457518, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07731350155892178, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07089577937405432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08652787134066617, + 0.09296746238895921, + 0.09069980272135761 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10643888556526572, + 0.10781098271570924, + 0.10656180558190365 + ], + "complex_smallest_replica_mixing": [ + 0.07011686143572621, + 0.069376026272578, + 0.07555178268251274 + ], + "solvent_smallest_replica_mixing": [ + 0.1231041456016178, + 0.09934277047522751, + 0.10237613751263903 + ], + "complex_equilibration_iterations": [ + 801.0, + 781.0, + 821.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 515.845458984375, + 689.1632080078125, + 751.850830078125 + ], + "solvent_production_iterations": [ + 998.47900390625, + 933.93310546875, + 1003.80908203125 + ] + }, + { + "ligand_a": "53", + "ligand_b": "58", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.11759000266259356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11622613868899585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 14.257360337687842, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.382238336286633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.326374881253958, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 14.36261850299074, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.587183062605348, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.368941997620121, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3450249761569856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3792538525628989, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.38494933327879494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.27726851757921267, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2724073877326366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2869497279578779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12147624200184269, + 0.12624784677263182, + 0.12687540292815852 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12619666990635114, + 0.1274343828359566, + 0.12396554620413851 + ], + "complex_smallest_replica_mixing": [ + 0.05917622523461939, + 0.06531204644412192, + 0.06285551763367463 + ], + "solvent_smallest_replica_mixing": [ + 0.059403437815975735, + 0.06066734074823053, + 0.05030333670374115 + ], + "complex_equilibration_iterations": [ + 81.0, + 621.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 740.3218383789062, + 554.77001953125, + 590.0292358398438 + ], + "solvent_production_iterations": [ + 1075.1607666015625, + 1114.017822265625, + 988.8834838867188 + ] + }, + { + "ligand_a": "27", + "ligand_b": "45", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.7179187664519646, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.8394776813464873, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.062902513025338, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.779580516985926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.193186321343644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.3992196362707294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.792412998493295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.6902804172349883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3726173299456231, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.37812515221385645, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29556500414748943, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.44967712950701544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34647354701595057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3439112816238681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.0971900107738962, + 0.09741694312006574, + 0.09278376333405888 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09267048680814473, + 0.08927006032092961, + 0.09182404563144861 + ], + "complex_smallest_replica_mixing": [ + 0.04430379746835443, + 0.04704097116843703, + 0.019204389574759947 + ], + "solvent_smallest_replica_mixing": [ + 0.03766430738119313, + 0.04979777553083923, + 0.05030333670374115 + ], + "complex_equilibration_iterations": [ + 261.0, + 681.0, + 541.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 566.7704467773438, + 534.225830078125, + 523.282470703125 + ], + "solvent_production_iterations": [ + 681.2705688476562, + 1052.554443359375, + 1129.2183837890625 + ] + }, + { + "ligand_a": "35", + "ligand_b": "49", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.3610361859237057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5636806397727788, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.9508751983059853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.903284977876117, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.740910157968007, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.180188030542565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.082402067119004, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.2493716787174236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1314140879068599, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1327662333643356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11254068834460194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.07947382650300673, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06671161450996889, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08116312826252209, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.0942119181699702, + 0.10003132622605075, + 0.10382772652196659 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10698909580799397, + 0.10789781086390642, + 0.10528159687934219 + ], + "complex_smallest_replica_mixing": [ + 0.07167235494880546, + 0.08655221745350501, + 0.08856502242152467 + ], + "solvent_smallest_replica_mixing": [ + 0.10313447927199192, + 0.10212335692618807, + 0.09908998988877654 + ], + "complex_equilibration_iterations": [ + 241.0, + 601.0, + 661.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 780.3241577148438, + 702.3406982421875, + 726.5068969726562 + ], + "solvent_production_iterations": [ + 922.42626953125, + 1187.5845947265625, + 919.1967163085938 + ] + }, + { + "ligand_a": "27", + "ligand_b": "28", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.5424387220790896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.29404623294629895, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -4.3747733701248395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.176516069358224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.7329945391391925, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.793874593741024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.61632319910244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.50140235201606, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.15452749022805204, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16060831221972172, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2145758250786756, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.14550771590594871, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2025728848648705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16031445053668875, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10767606958717625, + 0.10934764182587174, + 0.1030911323256562 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11108467072590171, + 0.1133442613306942, + 0.10918882820896782 + ], + "complex_smallest_replica_mixing": [ + 0.08008429926238145, + 0.06995581737849779, + 0.07595870206489676 + ], + "solvent_smallest_replica_mixing": [ + 0.08998988877654196, + 0.062023939064200215, + 0.0664754953076121 + ], + "complex_equilibration_iterations": [ + 101.0, + 641.0, + 1321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 161.0, + 81.0 + ], + "complex_production_iterations": [ + 822.2294311523438, + 718.2532348632812, + 320.8578186035156 + ], + "solvent_production_iterations": [ + 1043.5994873046875, + 623.1654052734375, + 1080.6495361328125 + ] + }, + { + "ligand_a": "27", + "ligand_b": "43 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.8457655744418688, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08049437497779284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.3111365838973503, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.293077937565434, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.459885330944038, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.5361771188939515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.46733284220051, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.523293167986754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2673014285720948, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23190192778885926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24250756843875307, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.24703836936826218, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21466696386506742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24249264051422348, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10798653449746974, + 0.10442114154059232, + 0.10993553908300249 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1387193231759296, + 0.13814743176256272, + 0.14003269488221562 + ], + "complex_smallest_replica_mixing": [ + 0.06300345224395858, + 0.06530494821634063, + 0.06494057724957555 + ], + "solvent_smallest_replica_mixing": [ + 0.08518705763397372, + 0.0859453993933266, + 0.07839632277834525 + ], + "complex_equilibration_iterations": [ + 261.0, + 261.0, + 821.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 620.739501953125, + 818.4461059570312, + 730.3697509765625 + ], + "solvent_production_iterations": [ + 926.7564086914062, + 1248.5771484375, + 1051.0218505859375 + ] + }, + { + "ligand_a": "60", + "ligand_b": "67", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.1490473355201019, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11146628752088021, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 40.622169248104285, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 40.700601303671526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 40.52822273845994, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 41.79268030868305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 41.855957206131684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 41.64949778198131, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7685922446448995, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5755897378500976, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.629498670573642, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.555246088124322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6540939385775308, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7682316630783864, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.21171219120722184, + 0.21842994371566585, + 0.2152402082031755 + ], + "solvent_smallest_mbar_overlaps": [ + 0.2160520083524805, + 0.21405745696335565, + 0.21567895135276216 + ], + "complex_smallest_replica_mixing": [ + 0.11710323574730354, + 0.11798179059180576, + 0.12092882991556092 + ], + "solvent_smallest_replica_mixing": [ + 0.12841253791708795, + 0.1195097037793667, + 0.11931243680485339 + ], + "complex_equilibration_iterations": [ + 701.0, + 681.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 505.07623291015625, + 763.9323120117188, + 713.4662475585938 + ], + "solvent_production_iterations": [ + 1052.9417724609375, + 848.340576171875, + 558.4597778320312 + ] + }, + { + "ligand_a": "53", + "ligand_b": "63", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 1.002126417137891, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1573796631624659, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -16.91512204137975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.802220847166403, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.61068688587442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -17.912010391782275, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.71623829863726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.706160335414705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7733958844304597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9425569196444352, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1202602098511139, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6987762472944413, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7454144092163684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6899930123701271, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16080200955084317, + 0.15581555849111706, + 0.1630584514654936 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16374963850635185, + 0.16322272669523302, + 0.15963758756332744 + ], + "complex_smallest_replica_mixing": [ + 0.06288156288156288, + 0.05910987482614743, + 0.06356968215158924 + ], + "solvent_smallest_replica_mixing": [ + 0.0659757330637007, + 0.06496461071789686, + 0.06547017189079879 + ], + "complex_equilibration_iterations": [ + 361.0, + 561.0, + 1181.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 803.2766723632812, + 597.8485717773438, + 335.07342529296875 + ], + "solvent_production_iterations": [ + 1009.0049438476562, + 963.7833862304688, + 1086.7950439453125 + ] + }, + { + "ligand_a": "28", + "ligand_b": "38 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -4.345723253305122, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.2577410495551333, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.13383932451192, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.46644671736674803, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.1263296605478526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.141720338294772, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.002128175531563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.16670554366251, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.39083547337543134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.30933428092956905, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29361173668224433, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6307688307589605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.549830435521152, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6117699554359978, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11747768410584022, + 0.10993346335509559, + 0.13208370168943104 + ], + "solvent_smallest_mbar_overlaps": [ + 0.059261446927405925, + 0.06462979979095239, + 0.05841649013747954 + ], + "complex_smallest_replica_mixing": [ + 0.036298568507157465, + 0.027308192457737322, + 0.06242460796139928 + ], + "solvent_smallest_replica_mixing": [ + 0.015419615773508595, + 0.011627906976744186, + 0.014337851929092805 + ], + "complex_equilibration_iterations": [ + 1021.0, + 461.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 575.6873779296875, + 829.39453125, + 704.1691284179688 + ], + "solvent_production_iterations": [ + 946.8577270507812, + 1031.1873779296875, + 992.1495361328125 + ] + }, + { + "ligand_a": "27", + "ligand_b": "39", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.1882894609522685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20072588718428663, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.495570753690799, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.095164846661288, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.180512739476779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.105276646498101, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.172861086069574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.9282422244043853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.34173425048886363, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4771803897307186, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4345203550444016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5647605054868827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.648265062662908, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6925343846391889, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.06657920993337328, + 0.09403191789420458, + 0.07421932646383239 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05580010449480898, + 0.050073870007926485, + 0.05156933279957184 + ], + "complex_smallest_replica_mixing": [ + 0.01692524682651622, + 0.03136882129277566, + 0.018833849329205368 + ], + "solvent_smallest_replica_mixing": [ + 0.01616266944734098, + 0.007916241062308479, + 0.009858442871587462 + ], + "complex_equilibration_iterations": [ + 581.0, + 421.0, + 61.0 + ], + "solvent_equilibration_iterations": [ + 81.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 712.169189453125, + 801.5846557617188, + 665.9134521484375 + ], + "solvent_production_iterations": [ + 1080.4259033203125, + 936.7381591796875, + 855.4047241210938 + ] + }, + { + "ligand_a": "30 flip", + "ligand_b": "37", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -3.759675170968455, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2896492318937579, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.4906496318616753, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.8183412794562064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.1128166765596172, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.2500934179757877, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.319095775189958, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.28802873186212, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.12949276188734876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10493435888053289, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1217533183186648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16910299938533793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1697000590090215, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17132650099172755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10521261971184516, + 0.10518487086254713, + 0.10867138823778152 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11629330756099329, + 0.11864205461477918, + 0.11772028972936303 + ], + "complex_smallest_replica_mixing": [ + 0.08436532507739938, + 0.09607577807848444, + 0.08764607679465776 + ], + "solvent_smallest_replica_mixing": [ + 0.08834048640915594, + 0.09024266936299292, + 0.09536354056902002 + ], + "complex_equilibration_iterations": [ + 61.0, + 521.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 601.0, + 21.0, + 101.0 + ], + "complex_production_iterations": [ + 772.4156494140625, + 634.0284423828125, + 444.1830749511719 + ], + "solvent_production_iterations": [ + 734.51220703125, + 942.7828979492188, + 911.6219482421875 + ] + }, + { + "ligand_a": "52", + "ligand_b": "53", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.0932209068675762, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.19188285908876931, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.0951150386630486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.639339669261652, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.953781474979408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.959558352697722, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9925454137280845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.015795137081031, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.09356205731397171, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11850921229114127, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11508872714747052, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10050935884592663, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09315420255613097, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10035067454931293, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11978605224970794, + 0.11343975543325885, + 0.11587793465957062 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10823019069810894, + 0.1076907459552315, + 0.10996314336773504 + ], + "complex_smallest_replica_mixing": [ + 0.09810554803788904, + 0.11389280677009873, + 0.10344827586206896 + ], + "solvent_smallest_replica_mixing": [ + 0.10717896865520728, + 0.10995955510616785, + 0.11172901921132457 + ], + "complex_equilibration_iterations": [ + 521.0, + 581.0, + 781.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 913.5924072265625, + 497.4184875488281, + 467.22515869140625 + ], + "solvent_production_iterations": [ + 864.6687622070312, + 1010.95068359375, + 943.3825073242188 + ] + }, + { + "ligand_a": "27", + "ligand_b": "31", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -3.534932922288389, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3871960069891485, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -18.51480379856825, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.82040790857121, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -19.431450983295814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -15.396123368225927, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -15.466462411620235, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -15.299278143723928, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.18141342484870127, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1628267980206029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1216950175856428, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.19164542054595687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18039145272320795, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19174091600571846, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10031872823053838, + 0.10186512371273272, + 0.09852519045261025 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1378776404311383, + 0.137209258879188, + 0.13966913758240507 + ], + "complex_smallest_replica_mixing": [ + 0.08353437876960193, + 0.08911368015414259, + 0.08262967430639324 + ], + "solvent_smallest_replica_mixing": [ + 0.07709807886754297, + 0.07002022244691608, + 0.07128412537917088 + ], + "complex_equilibration_iterations": [ + 341.0, + 961.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 598.27734375, + 441.3376770019531, + 735.7548217773438 + ], + "solvent_production_iterations": [ + 1041.7464599609375, + 1123.9368896484375, + 1042.675537109375 + ] + }, + { + "ligand_a": "60", + "ligand_b": "63", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.8744011264054359, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1578238584856604, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.4261054612142532, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.51848656535197, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.7945801724590176, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.28014640635203575, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32311486163679487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2807699122022363, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.07965130910653975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06160955181789803, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06796411528959251, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06752387043736159, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.055130167238704585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0598536448810949, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11220412526374153, + 0.11269130736150092, + 0.11213479462262167 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10044648735985512, + 0.09990305411878743, + 0.10010236397684824 + ], + "complex_smallest_replica_mixing": [ + 0.11713735558408216, + 0.11233211233211234, + 0.11216730038022814 + ], + "solvent_smallest_replica_mixing": [ + 0.09327603640040445, + 0.09453993933265925, + 0.0935288169868554 + ], + "complex_equilibration_iterations": [ + 441.0, + 361.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 626.9154663085938, + 830.4467163085938, + 613.66015625 + ], + "solvent_production_iterations": [ + 773.119140625, + 1158.4588623046875, + 949.9993896484375 + ] + }, + { + "ligand_a": "27", + "ligand_b": "46 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.467678479136409, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.44040083722756057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.4442591193426433, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.2842225304503425, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.3289958164223754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.1399530460727558, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.1369813947784811, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.3775075879548974, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.26914943353667264, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2983165536399282, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2676810737373147, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2135445715749029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20285187578247632, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.262376488350643, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1077363855770104, + 0.11146501438709215, + 0.10639092188200056 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09536974288070998, + 0.09483594083040661, + 0.09435918086172836 + ], + "complex_smallest_replica_mixing": [ + 0.07002706359945873, + 0.07801822323462415, + 0.06654456654456654 + ], + "solvent_smallest_replica_mixing": [ + 0.07633973710819009, + 0.07482124616956078, + 0.08854818523153943 + ], + "complex_equilibration_iterations": [ + 521.0, + 1121.0, + 361.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 401.0 + ], + "complex_production_iterations": [ + 518.9212036132812, + 362.762451171875, + 644.8992919921875 + ], + "solvent_production_iterations": [ + 985.4127197265625, + 1108.0205078125, + 628.9033203125 + ] + }, + { + "ligand_a": "27", + "ligand_b": "47 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.2625644977925834, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.38462745054775793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -6.586902482110008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.049086463746974, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.956017928339143, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -6.28166737539024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.143991754592534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.378654250835602, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.22222626791843053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3525280819152037, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24550908884351183, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2686376867121204, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2462965202443426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24331494077201915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13006270536834114, + 0.1164583587612322, + 0.12837991650738315 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15308210274110332, + 0.14847714137041437, + 0.15479151117650153 + ], + "complex_smallest_replica_mixing": [ + 0.08977110157367668, + 0.09105431309904154, + 0.0932657926102503 + ], + "solvent_smallest_replica_mixing": [ + 0.07929399367755532, + 0.09074823053589484, + 0.0872093023255814 + ], + "complex_equilibration_iterations": [ + 601.0, + 121.0, + 321.0 + ], + "solvent_equilibration_iterations": [ + 101.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 648.3645629882812, + 355.1963195800781, + 638.7890625 + ], + "solvent_production_iterations": [ + 939.6019287109375, + 1049.8836669921875, + 1045.121337890625 + ] + }, + { + "ligand_a": "27", + "ligand_b": "38 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.0079337373035537, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.4819511716918248, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.0305375988819736, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.703546699227143, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.654242976493416, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.7332780041755078, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.7629684469223075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.8682796115940559, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.16994313941809647, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2593005705868192, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19005068810631753, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6185975634284724, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5564252159999209, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6042791154104163, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.023939879410261152, + 0.1059461282132242, + 0.12104711502087703 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05202101572529688, + 0.04805108784257843, + 0.05651796537415518 + ], + "complex_smallest_replica_mixing": [ + 0.0012360939431396785, + 0.03774289985052317, + 0.05213764337851929 + ], + "solvent_smallest_replica_mixing": [ + 0.007583417593528817, + 0.008341759352881698, + 0.008088978766430738 + ], + "complex_equilibration_iterations": [ + 381.0, + 661.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 672.8598022460938, + 703.0514526367188, + 865.7425537109375 + ], + "solvent_production_iterations": [ + 895.702880859375, + 1220.6513671875, + 1053.0220947265625 + ] + }, + { + "ligand_a": "60", + "ligand_b": "61", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 1.0121384679115453, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2611063780366118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.5961513305568156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.1958048381833715, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.8843592543821175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.0070941711277284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.8021663850746896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.8306394631852503, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3187805969318511, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19555241371133283, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25397347362121925, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1145697621267692, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11747121543030743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11155019005440185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08117480378350321, + 0.08497950730457032, + 0.0901697061986962 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08940284104507958, + 0.09213339677056917, + 0.09221039101481719 + ], + "complex_smallest_replica_mixing": [ + 0.0397456279809221, + 0.054770318021201414, + 0.04866008462623413 + ], + "solvent_smallest_replica_mixing": [ + 0.07027300303336703, + 0.07677165354330709, + 0.08240647118301314 + ], + "complex_equilibration_iterations": [ + 741.0, + 301.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 221.0, + 21.0 + ], + "complex_production_iterations": [ + 284.1033630371094, + 809.2996215820312, + 413.738037109375 + ], + "solvent_production_iterations": [ + 836.7373046875, + 835.8079833984375, + 920.4960327148438 + ] + }, + { + "ligand_a": "31", + "ligand_b": "35", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.7818735663957428, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10575388125044947, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 7.031196149637444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.035635337257395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.256855895473677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.3144142483739, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.337118265049246, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.326534169758142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.15518802554259126, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17375630053569255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1522892178229305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.12008705705845069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12416728302985836, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12646326409439682, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13607441893238753, + 0.13907946024712303, + 0.13405588355125608 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14557620882453667, + 0.14801997870887929, + 0.14710387472411304 + ], + "complex_smallest_replica_mixing": [ + 0.12839248434237996, + 0.12976022566995768, + 0.12564766839378239 + ], + "solvent_smallest_replica_mixing": [ + 0.134479271991911, + 0.1430738119312437, + 0.13801820020222447 + ], + "complex_equilibration_iterations": [ + 1041.0, + 581.0, + 841.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 463.51544189453125, + 406.7758483886719, + 577.58349609375 + ], + "solvent_production_iterations": [ + 1111.818359375, + 1144.2830810546875, + 1089.7447509765625 + ] + }, + { + "ligand_a": "43 flip", + "ligand_b": "47 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.5216311421586681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09175530329096994, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -8.713636624372642, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.697011014843946, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.51617874413207, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -9.171597543714084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.184346959183127, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.135775306927448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.0317500122760595, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.051298782861276586, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.030345711530220296, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06979375793073982, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08008999496827904, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0713903780214473, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11389578415974388, + 0.11695078367667777, + 0.11201927665876223 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15111920422058728, + 0.14941045063876554, + 0.1498550221895398 + ], + "complex_smallest_replica_mixing": [ + 0.1220136518771331, + 0.11726659167604049, + 0.11783107403545359 + ], + "solvent_smallest_replica_mixing": [ + 0.15722952477249746, + 0.14610717896865522, + 0.15040444893832153 + ], + "complex_equilibration_iterations": [ + 241.0, + 221.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 848.2753295898438, + 385.4294738769531, + 805.8203125 + ], + "solvent_production_iterations": [ + 1211.1171875, + 959.4111938476562, + 1168.7843017578125 + ] + }, + { + "ligand_a": "65", + "ligand_b": "67", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.01960588320741863, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.18471729746890023, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 45.591589871396344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 45.36090262891969, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 45.166273635827906, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 45.46108058825129, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 45.406462539192454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 45.31004065832244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.684234573374326, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8156366241861991, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6800802566311063, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6645688975941563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.62988276279556, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6245333350990454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1893409158174374, + 0.18082053686340585, + 0.17945036025787806 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16421872774563137, + 0.17049661842242764, + 0.16702360536605168 + ], + "complex_smallest_replica_mixing": [ + 0.08998988877654196, + 0.09342379958246347, + 0.08301647655259822 + ], + "solvent_smallest_replica_mixing": [ + 0.07128412537917088, + 0.08472400513478819, + 0.0737874097007224 + ], + "complex_equilibration_iterations": [ + 21.0, + 1041.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 441.0, + 61.0 + ], + "complex_production_iterations": [ + 693.3829956054688, + 501.889404296875, + 773.588623046875 + ], + "solvent_production_iterations": [ + 839.2467651367188, + 885.6258544921875, + 1023.092529296875 + ] + }, + { + "ligand_a": "32", + "ligand_b": "33", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.179030259152194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.0517389663374114, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.9956498552820383, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.8788599338691436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.9583286085695413, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.74885806422168, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.7894408259165143, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.7574487301259465, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.14312888845309776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15825007632792762, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14417901175020234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.09807984898341775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09770673935220939, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11932406468693314, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16202960108928083, + 0.16011666234367555, + 0.16121666860183703 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1681102582758695, + 0.16869227071895035, + 0.1677832433495179 + ], + "complex_smallest_replica_mixing": [ + 0.14766407119021135, + 0.15435041716328962, + 0.15937940761636107 + ], + "solvent_smallest_replica_mixing": [ + 0.1686046511627907, + 0.17037411526794743, + 0.160262891809909 + ], + "complex_equilibration_iterations": [ + 201.0, + 321.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 558.4150390625, + 452.9664306640625, + 527.8955688476562 + ], + "solvent_production_iterations": [ + 1126.757080078125, + 1093.2738037109375, + 744.432373046875 + ] + }, + { + "ligand_a": "27", + "ligand_b": "40 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.5187561861390257, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.537893409622197, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.103458806772773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.564552750112231, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.298123135277729, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 7.343225013594883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.535496298614048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.643681938370878, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.540208918860851, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5474480402750743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7577896498714666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8474415697094305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8817698130446535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7677236133511075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.04951104001028142, + 0.05748731013076601, + 0.05271936554453498 + ], + "solvent_smallest_mbar_overlaps": [ + 0.03910758176688442, + 0.03628259959113707, + 0.037704216681588035 + ], + "complex_smallest_replica_mixing": [ + 0.010166840458811261, + 0.012016021361815754, + 0.020402611534276388 + ], + "solvent_smallest_replica_mixing": [ + 0.006128702757916241, + 0.006319514661274014, + 0.006066734074823054 + ], + "complex_equilibration_iterations": [ + 81.0, + 501.0, + 161.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 1012.8939819335938, + 780.108154296875, + 405.88623046875 + ], + "solvent_production_iterations": [ + 896.1373901367188, + 1080.5101318359375, + 920.6077880859375 + ] + }, + { + "ligand_a": "42", + "ligand_b": "62", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 2.0253448053718976, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.21018319576997063, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -12.183107092686722, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.60136157391892, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.287352330028993, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -14.259400426287046, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.357754947609415, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.53070003885387, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.3342208552341612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.142894624345817, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9117886073443345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8612536546677665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7345938639824539, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8070135622870006, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11884722276994383, + 0.11352616264752845, + 0.11569504337987774 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14827759966090207, + 0.1485558525239157, + 0.14866852624481022 + ], + "complex_smallest_replica_mixing": [ + 0.03111587982832618, + 0.032915360501567396, + 0.03210313447927199 + ], + "solvent_smallest_replica_mixing": [ + 0.05358948432760364, + 0.05283114256825076, + 0.044489383215369056 + ], + "complex_equilibration_iterations": [ + 601.0, + 1361.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 367.61712646484375, + 324.552734375, + 893.2821044921875 + ], + "solvent_production_iterations": [ + 896.9915771484375, + 1101.429443359375, + 966.1402587890625 + ] + }, + { + "ligand_a": "35", + "ligand_b": "37", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.1956166617404944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.06737042284926449, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.8024093713586589, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.7602782444108178, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.8787271797598029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.063093085761805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.0148776008916394, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9502940940973206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1285969240526924, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10783074589806, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11890293734609082, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.09471755146212049, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08654169470169695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0919716659121544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11592547391606758, + 0.11398131165206901, + 0.11626284201960412 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10859015270185196, + 0.10906251238520412, + 0.10847453255806118 + ], + "complex_smallest_replica_mixing": [ + 0.10264663805436337, + 0.10520974289580515, + 0.10554561717352415 + ], + "solvent_smallest_replica_mixing": [ + 0.10345717234262126, + 0.10465116279069768, + 0.09959555106167846 + ], + "complex_equilibration_iterations": [ + 601.0, + 521.0, + 881.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 482.2532653808594, + 638.293212890625, + 586.021728515625 + ], + "solvent_production_iterations": [ + 932.3700561523438, + 1073.0833740234375, + 898.3975830078125 + ] + }, + { + "ligand_a": "33", + "ligand_b": "34", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.1531462843049207, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20252664436441087, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.6195589483129132, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16798142569637356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4376079404498668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.6764180834486773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.501894016822462, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5062750671027771, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.30588505646682035, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3334084010499026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.305114702273713, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2917022310933386, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.27775142525637125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2986128398047491, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13521024769583453, + 0.16093070482320115, + 0.1520555149967463 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17656279042090814, + 0.1751221582182672, + 0.17117549086526465 + ], + "complex_smallest_replica_mixing": [ + 0.07707509881422925, + 0.10077021822849808, + 0.0995115995115995 + ], + "solvent_smallest_replica_mixing": [ + 0.10819009100101112, + 0.09852476290832456, + 0.10540950455005056 + ], + "complex_equilibration_iterations": [ + 481.0, + 441.0, + 361.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 101.0, + 21.0 + ], + "complex_production_iterations": [ + 736.9652099609375, + 602.0918579101562, + 571.3143920898438 + ], + "solvent_production_iterations": [ + 926.4125366210938, + 982.567138671875, + 816.1251220703125 + ] + }, + { + "ligand_a": "37", + "ligand_b": "60", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.6613361736944867, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1637888225306365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -18.553871291384795, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.743354519456688, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.8739948744321, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -19.326735241341073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -19.30571550374266, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -19.52277846127331, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9184158727309317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9340654670699187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9675696273877287, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6867411657692138, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.689810078298941, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.761791192340199, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16642959216918493, + 0.16174208228669373, + 0.15403076721627076 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1612941597538791, + 0.16697052629283077, + 0.16305960184427856 + ], + "complex_smallest_replica_mixing": [ + 0.07472178060413355, + 0.05707610146862483, + 0.07290533188248095 + ], + "solvent_smallest_replica_mixing": [ + 0.07583417593528817, + 0.06001021450459653, + 0.06395348837209303 + ], + "complex_equilibration_iterations": [ + 741.0, + 501.0, + 161.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 605.936767578125, + 591.0973510742188, + 523.19091796875 + ], + "solvent_production_iterations": [ + 1044.6094970703125, + 1061.60205078125, + 974.287353515625 + ] + }, + { + "ligand_a": "32", + "ligand_b": "41 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.902513112094728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.25764570308779605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.9373337639321474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.71380427278869, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4098683694934221, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.72055078859683, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.652840506244364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.39515444765725, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6767216723449133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.45406123267049, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8424488667859742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6799204908964954, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7362846780784911, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7079661072867138, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09061543750732894, + 0.10031937559747511, + 0.09976272828780852 + ], + "solvent_smallest_mbar_overlaps": [ + 0.06362649023864388, + 0.06208007352548995, + 0.06353725018969235 + ], + "complex_smallest_replica_mixing": [ + 0.02614015572858732, + 0.029294653014789535, + 0.02861230329041488 + ], + "solvent_smallest_replica_mixing": [ + 0.009605662285136502, + 0.011375126390293226, + 0.016087844739530132 + ], + "complex_equilibration_iterations": [ + 201.0, + 241.0, + 601.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 432.8305969238281, + 983.81201171875, + 308.6068420410156 + ], + "solvent_production_iterations": [ + 1156.798583984375, + 1011.9566650390625, + 997.8770141601562 + ] + }, + { + "ligand_a": "23", + "ligand_b": "42", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.6098164098845089, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08360735535472719, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.29567782580516, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.497846652618684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.42354969859208, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 19.01617130487988, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.020439763160436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.00991233862913, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.004971755938916, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9174809213127859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8483186700970206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7373089105027106, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7048643522145218, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6611600743786289, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16055178498854017, + 0.1615743382770758, + 0.1594515734198618 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16398288008040096, + 0.15866347212697463, + 0.16964129531278846 + ], + "complex_smallest_replica_mixing": [ + 0.06271576524741082, + 0.07073813708260106, + 0.062625250501002 + ], + "solvent_smallest_replica_mixing": [ + 0.06449948400412797, + 0.05813953488372093, + 0.07457027300303337 + ], + "complex_equilibration_iterations": [ + 261.0, + 861.0, + 1001.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 571.1142578125, + 520.6887817382812, + 606.2902221679688 + ], + "solvent_production_iterations": [ + 982.4154052734375, + 1048.5333251953125, + 1157.1357421875 + ] + }, + { + "ligand_a": "36", + "ligand_b": "52", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.6005656924444174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2019448305977679, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.307156886013754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.751136011531198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.393759910551335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.998522286334306, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.142729842753349, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.112497756341884, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.21260801794214187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16428748111047334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19457922004537292, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.14367306225697685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12518300536197974, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12546761172669998, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1349796893595279, + 0.13725155065067596, + 0.13724017101641833 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12382900337521754, + 0.1224077855952815, + 0.12267692102971277 + ], + "complex_smallest_replica_mixing": [ + 0.11508452535760728, + 0.12313003452243959, + 0.1055878084179971 + ], + "solvent_smallest_replica_mixing": [ + 0.12259858442871588, + 0.11425682507583418, + 0.11703741152679474 + ], + "complex_equilibration_iterations": [ + 461.0, + 261.0, + 621.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 492.4024658203125, + 720.123291015625, + 511.7969665527344 + ], + "solvent_production_iterations": [ + 972.3619384765625, + 1067.3302001953125, + 1046.5677490234375 + ] + }, + { + "ligand_a": "51", + "ligand_b": "62", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.69194481244811, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2603771501099099, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -13.532286787924178, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.100600202849185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -13.628901311012559, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -14.340063283639651, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.52756101570561, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.469998439784991, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8473518519102197, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7483303275343004, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0233122639905128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7144978635172705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6857415793472977, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7296367434737856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1587629451299123, + 0.16404054819738376, + 0.16268392647981317 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16176878228796948, + 0.15912765473394255, + 0.1696631211757784 + ], + "complex_smallest_replica_mixing": [ + 0.05616605616605617, + 0.05849268841394826, + 0.057971014492753624 + ], + "solvent_smallest_replica_mixing": [ + 0.0634479271991911, + 0.06384065372829417, + 0.06900910010111223 + ], + "complex_equilibration_iterations": [ + 361.0, + 221.0, + 481.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 731.8613891601562, + 870.2203979492188, + 443.6617431640625 + ], + "solvent_production_iterations": [ + 982.4823608398438, + 1148.0457763671875, + 949.8275146484375 + ] + }, + { + "ligand_a": "56", + "ligand_b": "58", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.7756157892179574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13131702120223548, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.5957605522541646, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.735905452014995, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9164928132186174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.521033661705764, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.5260731676907793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.5278993557451064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.07200047114466161, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08258872213139432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08344714101941986, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.059250387878247796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05738668737440048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05961318940071934, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11647574634249912, + 0.11520092641927304, + 0.11397235207385037 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10284834278645852, + 0.10226299502985742, + 0.102051121254362 + ], + "complex_smallest_replica_mixing": [ + 0.11787365177195686, + 0.11567926455566906, + 0.11348122866894197 + ], + "solvent_smallest_replica_mixing": [ + 0.0936532507739938, + 0.09623323013415892, + 0.08872598584428716 + ], + "complex_equilibration_iterations": [ + 701.0, + 41.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 704.6013793945312, + 587.463134765625, + 734.5695190429688 + ], + "solvent_production_iterations": [ + 966.769287109375, + 935.0494995117188, + 993.0432739257812 + ] + }, + { + "ligand_a": "26", + "ligand_b": "68", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 0.82378991525047, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.059505817589307584, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.6383598968352775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.7217307018881791, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5823183972948156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.8047068454194937, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8222005023957321, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8441319024516375, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.12123019592147362, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1836585824385418, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12734755813186294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06235679191191897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0647902000006786, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06288263947305975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.114152384253352, + 0.10982776851802907, + 0.11589476765044017 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10070334089173388, + 0.10066058445202186, + 0.10084250866089742 + ], + "complex_smallest_replica_mixing": [ + 0.10061287027579162, + 0.10154241645244216, + 0.09201623815967523 + ], + "solvent_smallest_replica_mixing": [ + 0.09732052578361981, + 0.09580384226491405, + 0.09175935288169869 + ], + "complex_equilibration_iterations": [ + 41.0, + 1221.0, + 521.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 842.1924438476562, + 389.1371765136719, + 737.7183837890625 + ], + "solvent_production_iterations": [ + 830.5913696289062, + 789.7677001953125, + 817.202392578125 + ] + }, + { + "ligand_a": "28", + "ligand_b": "29", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.1613246449029817, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.47130395939698017, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.246252361922474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.370358468547774, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.017763751506635, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 4.097743595699381, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.021006800278676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.999598120707771, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.10173771741849998, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14995358218326157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13833104146498187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.12340990069133448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11390321873027179, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12042592145408375, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09981579215104415, + 0.09203393215616067, + 0.09436571977566585 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11771946934041101, + 0.11484442345246693, + 0.1143141648301069 + ], + "complex_smallest_replica_mixing": [ + 0.06953028430160692, + 0.06238615664845173, + 0.07294994675186368 + ], + "solvent_smallest_replica_mixing": [ + 0.09125379170879676, + 0.0968149646107179, + 0.0913312693498452 + ], + "complex_equilibration_iterations": [ + 381.0, + 901.0, + 121.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 911.2346801757812, + 531.318115234375, + 678.4771118164062 + ], + "solvent_production_iterations": [ + 1017.610595703125, + 1080.69873046875, + 998.764404296875 + ] + }, + { + "ligand_a": "42", + "ligand_b": "66", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.7998030090596657, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.13230884038396043, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -27.41273885137711, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -27.588694460048906, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -27.562400823818134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -26.5717975147749, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -26.775159191079446, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -26.817468402210807, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0068588809887198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9554735866827545, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9109445860999252, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.774555844733418, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8316783246617258, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.797245128890685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14738143176733165, + 0.15092650143567418, + 0.14633105112390926 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14562056840513626, + 0.14626032628412663, + 0.1511200392244859 + ], + "complex_smallest_replica_mixing": [ + 0.054090419806243274, + 0.05455904334828102, + 0.05541368743615935 + ], + "solvent_smallest_replica_mixing": [ + 0.05055611729019211, + 0.04575328614762386, + 0.048281092012133466 + ], + "complex_equilibration_iterations": [ + 141.0, + 661.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 586.702880859375, + 608.8096313476562, + 718.624267578125 + ], + "solvent_production_iterations": [ + 1117.3763427734375, + 969.9285278320312, + 856.3804931640625 + ] + }, + { + "ligand_a": "42", + "ligand_b": "54", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -2.2346174812822133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09209028889974036, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.583173663865867, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.805641904440165, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6632102235193366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.924009374373224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9146159922338892, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9172528690648956, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.05694143652150879, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.061834406910307185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06640995436368298, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.06291286118564506, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06161433698642157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05412618236060728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11335731607461069, + 0.11162686364532615, + 0.10951590339754298 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1005654999599381, + 0.10152729594006116, + 0.10141497670028113 + ], + "complex_smallest_replica_mixing": [ + 0.11612339930151339, + 0.11339937434827946, + 0.10216508795669824 + ], + "solvent_smallest_replica_mixing": [ + 0.0968149646107179, + 0.10085945399393327, + 0.10490394337714863 + ], + "complex_equilibration_iterations": [ + 281.0, + 81.0, + 521.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 796.3656616210938, + 898.1017456054688, + 666.0481567382812 + ], + "solvent_production_iterations": [ + 832.27978515625, + 818.1900634765625, + 1148.0277099609375 + ] + }, + { + "ligand_a": "30 flip", + "ligand_b": "40 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.189079607277936, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.18419295356646834, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.935739122141632, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.818373669687996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.201687448748859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.8431117481008497, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.669443546892369, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.876006123751461, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8530324107669537, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46086522752451575, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7189142230644858, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6939613084134766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6710321674168142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7694551679355999, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.05411489968760923, + 0.05985722506688071, + 0.0653711448596396 + ], + "solvent_smallest_mbar_overlaps": [ + 0.056577077441204805, + 0.057344839380823326, + 0.058745774982750576 + ], + "complex_smallest_replica_mixing": [ + 0.007975797579757976, + 0.014623172103487065, + 0.022029372496662217 + ], + "solvent_smallest_replica_mixing": [ + 0.013650151668351871, + 0.011880687563195146, + 0.012513904338153505 + ], + "complex_equilibration_iterations": [ + 181.0, + 221.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 201.0 + ], + "complex_production_iterations": [ + 713.0315551757812, + 802.4612426757812, + 844.8673706054688 + ], + "solvent_production_iterations": [ + 1087.9993896484375, + 1012.4503173828125, + 919.828369140625 + ] + }, + { + "ligand_a": "35", + "ligand_b": "36", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.8795530469481518, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.05139825038660712, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.0395994276718064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.0666750149936055, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.9486256035529557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.13055367415634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.1334543636123247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.1522328676052478, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.10102031297357061, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13024568788235696, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11298882186576474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0954484533172164, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11046715062937464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09064496614339844, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10693444170857806, + 0.10272132214747155, + 0.10600202221041945 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09915747967071256, + 0.09956965460534169, + 0.09910956156964325 + ], + "complex_smallest_replica_mixing": [ + 0.10042735042735043, + 0.09484066767830046, + 0.09385665529010238 + ], + "solvent_smallest_replica_mixing": [ + 0.09706774519716886, + 0.10490394337714863, + 0.09858442871587463 + ], + "complex_equilibration_iterations": [ + 361.0, + 681.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 770.8732299804688, + 426.3891296386719, + 599.6359252929688 + ], + "solvent_production_iterations": [ + 929.0103759765625, + 640.768798828125, + 911.695068359375 + ] + }, + { + "ligand_a": "27", + "ligand_b": "30 flip", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -0.23374179047700405, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.07983924943586498, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 4.439815033434556, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.27360223468021, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.440638302098302, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 4.628787362610728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.598206217327812, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.628287361705538, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.12470430691680462, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14198300540279007, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1323173461324661, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.08880496713165256, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07298168920568018, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08560674969754734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10357224794379721, + 0.10162566227796085, + 0.10325646267836515 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10040625516001282, + 0.09813061683668091, + 0.09708269792799806 + ], + "complex_smallest_replica_mixing": [ + 0.10453597497393118, + 0.09097320169252468, + 0.09307178631051753 + ], + "solvent_smallest_replica_mixing": [ + 0.10506050605060506, + 0.1006066734074823, + 0.10066740823136819 + ], + "complex_equilibration_iterations": [ + 81.0, + 581.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 181.0, + 21.0, + 201.0 + ], + "complex_production_iterations": [ + 718.6575317382812, + 389.86883544921875, + 614.5051879882812 + ], + "solvent_production_iterations": [ + 857.256103515625, + 1067.8280029296875, + 845.9600830078125 + ] + }, + { + "ligand_a": "26", + "ligand_b": "27", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": 2.3973595617082406, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5386385089302687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -11.573185242507748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.276652448559206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -11.117870829709624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -13.414924018447792, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -13.328433653746147, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -13.416429533707358, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3883473837201541, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.37583254954222894, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.334696868781703, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5091651426229715, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.48783613112138924, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.42188993587853807, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1120428009234638, + 0.11322750665533199, + 0.10791950224816833 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11179820200257218, + 0.10943675320981007, + 0.10445261074942844 + ], + "complex_smallest_replica_mixing": [ + 0.04399367755532139, + 0.03458498023715415, + 0.043726235741444866 + ], + "solvent_smallest_replica_mixing": [ + 0.03993933265925177, + 0.04044489383215369, + 0.033280085197018104 + ], + "complex_equilibration_iterations": [ + 101.0, + 481.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 121.0 + ], + "complex_production_iterations": [ + 660.0104370117188, + 685.5053100585938, + 727.12646484375 + ], + "solvent_production_iterations": [ + 880.7265625, + 951.1398315429688, + 1145.329345703125 + ] + }, + { + "ligand_a": "23", + "ligand_b": "66", + "system_group": "jacs_set", + "system_name": "mcl1", + "ddg": { + "magnitude": -1.5111021255698978, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11141054100286815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.625303127677428, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.8814029549963358, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.8102442522611373, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.3000759196654432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.24497213334694584, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.23859590521281876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.06469807924777272, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.047847093809264066, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05137570671390631, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.05670114558468487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06101239147760581, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.060679516041079816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10627127167367045, + 0.10695458246000122, + 0.10929027231806239 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10222928936381982, + 0.10172089779207268, + 0.10300626221255864 + ], + "complex_smallest_replica_mixing": [ + 0.09779706275033379, + 0.10545556805399325, + 0.10622914349276974 + ], + "solvent_smallest_replica_mixing": [ + 0.0968149646107179, + 0.0955510616784631, + 0.09150156412930135 + ], + "complex_equilibration_iterations": [ + 501.0, + 221.0, + 201.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 563.5961303710938, + 868.9744262695312, + 852.4202270507812 + ], + "solvent_production_iterations": [ + 970.0444946289062, + 830.4231567382812, + 971.9640502929688 + ] + }, + { + "ligand_a": "2ee", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.8795775647084318, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3776276761286893, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.4536912784062082, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8603338248166681, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.666897434996972, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.2833479181782898, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.39143226833354183, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6674096575827221, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6570554904963974, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34072565806970684, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5081417520432211, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6665383717092729, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8163779479099029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5888817583884611, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.056461399599182734, + 0.060154947678602445, + 0.0751310856064831 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10091367782305695, + 0.11240263128903717, + 0.10967424216686876 + ], + "complex_smallest_replica_mixing": [ + 0.010835913312693499, + 0.007223942208462332, + 0.01991388589881593 + ], + "solvent_smallest_replica_mixing": [ + 0.033114256825075836, + 0.032355915065722954, + 0.027300303336703743 + ], + "complex_equilibration_iterations": [ + 61.0, + 61.0, + 141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 668.4746704101562, + 745.68896484375, + 929.032470703125 + ], + "solvent_production_iterations": [ + 944.8975830078125, + 756.5707397460938, + 1111.010498046875 + ] + }, + { + "ligand_a": "2g", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.5780252546888224, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.04056628627159345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.3649967663616125, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4545057740936054, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3753449724482236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.1872735085037597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.1813006919598107, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.17065405069945536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.04057750117265197, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.052845560527840625, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.04021320333854644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.025857327955375032, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.023498281232323986, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.027954914208095837, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09878044552058456, + 0.09708472599104949, + 0.09875364410442018 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10666251892869122, + 0.10664268828929671, + 0.10650366692042895 + ], + "complex_smallest_replica_mixing": [ + 0.09674922600619196, + 0.10294117647058823, + 0.09726522187822498 + ], + "solvent_smallest_replica_mixing": [ + 0.10338725985844287, + 0.10793731041456016, + 0.10338725985844287 + ], + "complex_equilibration_iterations": [ + 61.0, + 741.0, + 61.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 1007.8345336914062, + 554.9231567382812, + 1000.3779296875 + ], + "solvent_production_iterations": [ + 881.4422607421875, + 1012.7378540039062, + 716.0064086914062 + ] + }, + { + "ligand_a": "3flw", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.7258100483153669, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.9074866511003815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -29.17124229985192, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -29.062197690290535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.9503616398084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -31.34789611518978, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -31.185458700252795, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -31.827876959454393, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.44848674867331656, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.47261217291544855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4041219697722341, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5072551507858281, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.455503273191582, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5118631449935288, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1357902952850699, + 0.13903505279928888, + 0.11728513576593438 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0956750943766252, + 0.09654844519296574, + 0.09110789434526449 + ], + "complex_smallest_replica_mixing": [ + 0.05453108535300316, + 0.051208285385500575, + 0.03913738019169329 + ], + "solvent_smallest_replica_mixing": [ + 0.0346309403437816, + 0.028965129358830145, + 0.032355915065722954 + ], + "complex_equilibration_iterations": [ + 101.0, + 261.0, + 121.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 221.0, + 21.0 + ], + "complex_production_iterations": [ + 815.210693359375, + 485.2568054199219, + 1033.310791015625 + ], + "solvent_production_iterations": [ + 837.8973388671875, + 1028.911865234375, + 870.35107421875 + ] + }, + { + "ligand_a": "3fmh", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.9616849172585198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3447449009451294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -21.593911323631563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -21.920417376039428, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -21.1279412260192, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -22.645100008515072, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.365100607584026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.517124061366644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3945424557227471, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4000529496324892, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4684739724268371, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3450197613203408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.347772519743421, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3568091014580598, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1167881873156663, + 0.11762153323541984, + 0.12523144680637682 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09914959173214109, + 0.09407936509435534, + 0.09548112394395465 + ], + "complex_smallest_replica_mixing": [ + 0.04483037156704362, + 0.047184567257559956, + 0.052072800808897875 + ], + "solvent_smallest_replica_mixing": [ + 0.03488372093023256, + 0.025278058645096056, + 0.02737226277372263 + ], + "complex_equilibration_iterations": [ + 761.0, + 81.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 81.0 + ], + "complex_production_iterations": [ + 562.6151123046875, + 922.2453002929688, + 553.8817749023438 + ], + "solvent_production_iterations": [ + 1075.195068359375, + 1111.04052734375, + 1011.9967041015625 + ] + }, + { + "ligand_a": "2n", + "ligand_b": "2s", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.367810593306217, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5225628978290502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -29.867484815452435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.61239517008578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -31.110944011749577, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -31.83407211206981, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -31.807906788872295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -32.05227687626435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6162882793231731, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4849458618389139, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.45143265825643225, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6410117316546544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4053556246369158, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4897007427409193, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1087626994315239, + 0.13732843516967827, + 0.13151246271576933 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13097873710054353, + 0.13846126286358812, + 0.12318562294253546 + ], + "complex_smallest_replica_mixing": [ + 0.037545787545787544, + 0.053865652724968315, + 0.04305740987983979 + ], + "solvent_smallest_replica_mixing": [ + 0.03869969040247678, + 0.0442366026289181, + 0.03538928210313448 + ], + "complex_equilibration_iterations": [ + 361.0, + 421.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 551.7732543945312, + 803.6861572265625, + 743.1461791992188 + ], + "solvent_production_iterations": [ + 726.2545166015625, + 1098.9659423828125, + 1055.1748046875 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2t", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -2.5872720585791136, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2252941832057906, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 20.29653214449276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.706596068684554, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.197067480691317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 22.95682033010791, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.95266011802685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 23.052531421471212, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.21188729747750418, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19890386990231262, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2161146017784014, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.28568452236874614, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25092892265846317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2326549821793647, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17664813321632364, + 0.17743318518317436, + 0.17316291805510664 + ], + "solvent_smallest_mbar_overlaps": [ + 0.18491065669698759, + 0.17624696292767658, + 0.17562800087275596 + ], + "complex_smallest_replica_mixing": [ + 0.1620305980528512, + 0.15878754171301446, + 0.16267682263329705 + ], + "solvent_smallest_replica_mixing": [ + 0.1108719052744887, + 0.11389172625127682, + 0.12209302325581395 + ], + "complex_equilibration_iterations": [ + 561.0, + 201.0, + 161.0 + ], + "solvent_equilibration_iterations": [ + 141.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 620.4325561523438, + 887.306640625, + 715.136474609375 + ], + "solvent_production_iterations": [ + 716.3477172851562, + 1095.8333740234375, + 1123.479248046875 + ] + }, + { + "ligand_a": "3flq", + "ligand_b": "2v", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 7.1855204542072215, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.8497840390952186, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -198.2457321600982, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -196.32886144318852, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -196.82400292593508, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -204.04393623308505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -204.64682267650366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -204.26439898225476, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7195887360835435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9146237165892305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8506605591513992, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.2011491631435056, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4984234554005047, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1746454205478543, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.025659711335604136, + 0.03229952954186681, + 0.028214996801271125 + ], + "solvent_smallest_mbar_overlaps": [ + 0.034830576408180804, + 0.03457064743534182, + 0.03180373432376297 + ], + "complex_smallest_replica_mixing": [ + 0.0011918951132300357, + 0.002176278563656148, + 0.0020026702269692926 + ], + "solvent_smallest_replica_mixing": [ + 0.004044489383215369, + 0.0025278058645096056, + 0.0025278058645096056 + ], + "complex_equilibration_iterations": [ + 321.0, + 161.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 668.8179931640625, + 879.16552734375, + 583.623046875 + ], + "solvent_production_iterations": [ + 677.5510864257812, + 614.6984252929688, + 1042.7860107421875 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2ee", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.758326500611652, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3155888503772828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 48.26157988288363, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 48.67463365229945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 48.82057452806779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 50.28111387234966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 50.12558445762785, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 50.625069235108334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5086115794583301, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8933960573297524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5698504818861712, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8200587294570358, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8218960303554252, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8369612330907289, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.07915371022150766, + 0.07246433690359558, + 0.052322002959341064 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10010053297993039, + 0.1021197279172699, + 0.09952933388899499 + ], + "complex_smallest_replica_mixing": [ + 0.023176761433868973, + 0.01685985247629083, + 0.009157509157509158 + ], + "solvent_smallest_replica_mixing": [ + 0.03083923154701719, + 0.030333670374115267, + 0.03058645096056623 + ], + "complex_equilibration_iterations": [ + 381.0, + 101.0, + 361.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 763.42724609375, + 711.2361450195312, + 907.604736328125 + ], + "solvent_production_iterations": [ + 1049.877685546875, + 1018.8777465820312, + 982.02880859375 + ] + }, + { + "ligand_a": "3fln", + "ligand_b": "2e", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.7927009078307055, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.05101331131045422, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.9881612284412475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.8644604702143943, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9308084611606933, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.1255766128839448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1416566415459442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1380941818943304, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.01934491985072179, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.020964901088473174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02231623526711447, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.033153079345851856, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03191516536758587, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.029091077780089764, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08385774986912523, + 0.08344491393434479, + 0.08339836170630895 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10626156936244702, + 0.10644744246502726, + 0.10731110390680526 + ], + "complex_smallest_replica_mixing": [ + 0.09270704573547589, + 0.08718371837183718, + 0.07159487776484284 + ], + "solvent_smallest_replica_mixing": [ + 0.11122345803842265, + 0.11678463094034378, + 0.10591506572295248 + ], + "complex_equilibration_iterations": [ + 381.0, + 181.0, + 281.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 895.81494140625, + 985.2058715820312, + 801.7994995117188 + ], + "solvent_production_iterations": [ + 982.7096557617188, + 1003.0968627929688, + 1244.8267822265625 + ] + }, + { + "ligand_a": "2aa", + "ligand_b": "3flq", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.8850604708113394, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.1356057836755933, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 175.49440467829044, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 178.0459149740331, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 175.85237266557766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 174.7228999041483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 174.61015558690022, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 174.40445541441878, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.40744604626375247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6145092121472336, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5176672783414971, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6257395241557786, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5781790026221892, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5681573117737734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.018006952560222625, + 0.026350682008064927, + 0.026725186518005747 + ], + "solvent_smallest_mbar_overlaps": [ + 0.04480200585276552, + 0.03423330986529643, + 0.034860457591422325 + ], + "complex_smallest_replica_mixing": [ + 0.0, + 0.002720348204570185, + 0.0024125452352231603 + ], + "solvent_smallest_replica_mixing": [ + 0.006572295247724975, + 0.0020222446916076846, + 0.0030643513789581204 + ], + "complex_equilibration_iterations": [ + 161.0, + 161.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 793.5333862304688, + 885.3167114257812, + 876.9456787109375 + ], + "solvent_production_iterations": [ + 954.0685424804688, + 1007.563232421875, + 1039.73779296875 + ] + }, + { + "ligand_a": "2g", + "ligand_b": "2h", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 3.9342197514157746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.24348020858007402, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -31.91352658722422, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -32.428632084678206, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -32.349304388639084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -36.16111163502539, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -36.05699394431376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -36.276016735449666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6576304713770276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7130850492265277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7907024105136456, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5938477320508809, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5895733171106056, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.608184580306734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.20585751003034583, + 0.21675749679163067, + 0.2120440735602089 + ], + "solvent_smallest_mbar_overlaps": [ + 0.21657863431842408, + 0.21043054461763552, + 0.21198997049159934 + ], + "complex_smallest_replica_mixing": [ + 0.10825747724317296, + 0.12076583210603829, + 0.1107924921793535 + ], + "solvent_smallest_replica_mixing": [ + 0.11627906976744186, + 0.1085291113381001, + 0.11653185035389282 + ], + "complex_equilibration_iterations": [ + 461.0, + 641.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 698.4496459960938, + 591.5307006835938, + 469.10760498046875 + ], + "solvent_production_iterations": [ + 1006.1521606445312, + 1083.955078125, + 1066.41943359375 + ] + }, + { + "ligand_a": "2ff", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.08383237392549603, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.07635879502182884, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 44.15864537201683, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 44.213294114943274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 44.168383873715804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 44.355622566016606, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 44.17819855825158, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 44.257999358184186, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5113603197572687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5567705519079937, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5326753522213818, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3799279352125718, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3704792106987139, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4326333351344199, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15519838271096734, + 0.16086626588998468, + 0.1559025599584112 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1616645514853516, + 0.163634859184608, + 0.1648803247854142 + ], + "complex_smallest_replica_mixing": [ + 0.06550068587105624, + 0.061860940695296525, + 0.08186101295641932 + ], + "solvent_smallest_replica_mixing": [ + 0.07785642062689585, + 0.08772874058127018, + 0.09251769464105157 + ], + "complex_equilibration_iterations": [ + 541.0, + 1021.0, + 301.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 141.0, + 21.0 + ], + "complex_production_iterations": [ + 619.7310180664062, + 510.2864990234375, + 576.8980712890625 + ], + "solvent_production_iterations": [ + 1089.21435546875, + 1094.6763916015625, + 836.9244995117188 + ] + }, + { + "ligand_a": "2v", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.9706784149380638, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.12453909714480589, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 44.34277600641252, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 44.2616121609898, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 44.54739357977496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 46.36095810853271, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 46.312098900116666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 46.390759983342086, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2606097533906215, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22206253346250032, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20996114760039802, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.23850506384037787, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2083588412633283, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21761671186212891, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10410832935008354, + 0.10922411103669878, + 0.10650287432268107 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10294958558955593, + 0.10117972875830601, + 0.10486582440997544 + ], + "complex_smallest_replica_mixing": [ + 0.07773851590106007, + 0.07967313585291114, + 0.06765899864682003 + ], + "solvent_smallest_replica_mixing": [ + 0.05637007077856421, + 0.06486210418794688, + 0.056622851365015166 + ], + "complex_equilibration_iterations": [ + 301.0, + 41.0, + 521.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 645.5836181640625, + 769.2312622070312, + 765.2176513671875 + ], + "solvent_production_iterations": [ + 912.1173095703125, + 1130.12744140625, + 1066.422607421875 + ] + }, + { + "ligand_a": "2k", + "ligand_b": "2m", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -3.0378840063798727, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.32967214577725756, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 7.914538920077817, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.258390746945295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.481605285780387, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 10.873219056085077, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.849112469175598, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.045855446682443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6282646324329617, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.396685099124903, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4946906010570513, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4985209380177957, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4986515222224839, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.518799517396323, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10411710616665694, + 0.09923672879600767, + 0.10484001099701683 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09026375444427402, + 0.08630837193192832, + 0.09514405086499943 + ], + "complex_smallest_replica_mixing": [ + 0.03452200303490137, + 0.028768699654775604, + 0.04361873990306947 + ], + "solvent_smallest_replica_mixing": [ + 0.030333670374115267, + 0.023255813953488372, + 0.024266936299292215 + ], + "complex_equilibration_iterations": [ + 681.0, + 261.0, + 761.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 463.4680480957031, + 823.2175903320312, + 626.3180541992188 + ], + "solvent_production_iterations": [ + 1024.8909912109375, + 1079.1416015625, + 976.464599609375 + ] + }, + { + "ligand_a": "2l", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.453523123109946, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10716203463591037, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -22.241086972539048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.419979654232844, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.165562597410783, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -23.73447147165211, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -23.714908744118695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -23.73781837774172, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.07271284827573805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08306357267738922, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08564629998304175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10483446533619899, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09669473037216057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10008613457067202, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10681697378342653, + 0.10807157273373864, + 0.10628918150310963 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1039445060188389, + 0.10185309530262825, + 0.10005075064999748 + ], + "complex_smallest_replica_mixing": [ + 0.1107986501687289, + 0.1075085324232082, + 0.11343472750316856 + ], + "solvent_smallest_replica_mixing": [ + 0.10466439135381114, + 0.09757330637007078, + 0.1038928210313448 + ], + "complex_equilibration_iterations": [ + 221.0, + 241.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 241.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 902.0755004882812, + 871.9404907226562, + 761.477783203125 + ], + "solvent_production_iterations": [ + 964.206298828125, + 1212.040283203125, + 1016.0083618164062 + ] + }, + { + "ligand_a": "2bb", + "ligand_b": "2v", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.7325497304655073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.9421797502686133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -146.00279886762604, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -144.99549959950255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -145.44205324770655, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -147.82786703704073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -146.0145889307819, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -147.79554493840905, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0708745729987161, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7341481041025996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0644198028912824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7684917854905595, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0205810600221157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8733216523480999, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.03621810865543198, + 0.04079687917340792, + 0.03171783423702002 + ], + "solvent_smallest_mbar_overlaps": [ + 0.027200236918911637, + 0.04574815314121358, + 0.028502599293691002 + ], + "complex_smallest_replica_mixing": [ + 0.004171632896305125, + 0.0032310177705977385, + 0.002835538752362949 + ], + "solvent_smallest_replica_mixing": [ + 0.0010319917440660474, + 0.00910010111223458, + 0.0 + ], + "complex_equilibration_iterations": [ + 321.0, + 761.0, + 941.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 21.0, + 241.0 + ], + "complex_production_iterations": [ + 712.07958984375, + 700.8644409179688, + 521.313232421875 + ], + "solvent_production_iterations": [ + 1052.6600341796875, + 801.955322265625, + 855.3323364257812 + ] + }, + { + "ligand_a": "2x", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.20319196952195284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09640170697494083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 35.07998284078984, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 34.95718085735077, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.15625895761994, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 35.23918755702753, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.33885503232751, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.224955974971365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.28040657532916846, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.38406665762585146, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33828909037414334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2761429564633083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2744930255744587, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3419336388633767, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15218854160176762, + 0.1594932198753481, + 0.15654282060779698 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16302016677316752, + 0.1642251065835488, + 0.1659462386785461 + ], + "complex_smallest_replica_mixing": [ + 0.1042311661506708, + 0.09386733416770963, + 0.10522066738428418 + ], + "solvent_smallest_replica_mixing": [ + 0.11274014155712841, + 0.12289088863892013, + 0.12891809908998988 + ], + "complex_equilibration_iterations": [ + 61.0, + 401.0, + 141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 221.0, + 21.0 + ], + "complex_production_iterations": [ + 1143.26220703125, + 614.7559814453125, + 705.499755859375 + ], + "solvent_production_iterations": [ + 1023.9202880859375, + 1011.776611328125, + 770.1373291015625 + ] + }, + { + "ligand_a": "2g", + "ligand_b": "3flz", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.023022718742494896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09603044767100237, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -0.3813408815653627, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.514031617226989, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.3042662783727823, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.4181923354422996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.32022850005308645, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.3921497854422633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.03200175034290941, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03816698796252849, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03993682752390213, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.031636107560334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.030693324502049275, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03446893297958822, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.07463890336246154, + 0.0726866701696645, + 0.07541221952573963 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10877634651317122, + 0.10885170860995963, + 0.10936130267605969 + ], + "complex_smallest_replica_mixing": [ + 0.07613277133825079, + 0.06927297668038408, + 0.08029197080291971 + ], + "solvent_smallest_replica_mixing": [ + 0.10768452982810921, + 0.11425682507583418, + 0.11198179979777553 + ], + "complex_equilibration_iterations": [ + 101.0, + 541.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 950.8729248046875, + 845.1478881835938, + 533.8330078125 + ], + "solvent_production_iterations": [ + 1263.9873046875, + 1094.624755859375, + 989.904052734375 + ] + }, + { + "ligand_a": "2n", + "ligand_b": "2r", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.6545204324564353, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.18129821688401673, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.7897983531920634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.8211452702418764, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.0662023102675535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.73388473492805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.46667716798652, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.440145328156231, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6487797612149335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5486750951201872, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5425114539933549, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5275579315510804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4852231685256222, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4810221777988482, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12110598756277802, + 0.12390915083851527, + 0.14245666633150464 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12666678920811933, + 0.13183434311944892, + 0.12259286636180239 + ], + "complex_smallest_replica_mixing": [ + 0.037544696066746125, + 0.05100125156445557, + 0.061891515994436715 + ], + "solvent_smallest_replica_mixing": [ + 0.03993933265925177, + 0.048281092012133466, + 0.047987616099071206 + ], + "complex_equilibration_iterations": [ + 321.0, + 401.0, + 561.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 480.38446044921875, + 822.8177490234375, + 620.56884765625 + ], + "solvent_production_iterations": [ + 1085.1246337890625, + 1125.9136962890625, + 1045.42236328125 + ] + }, + { + "ligand_a": "2z", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.5596303992960756, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7129816605779714, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 21.43686569865916, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.824802595287448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.615166599410433, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 21.175417528024436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.525822563574486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 20.85448599964635, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.23783547242343103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19549470302028893, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2598200935895834, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.28041847520254154, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22229750048547142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23156251729485558, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.110822064682591, + 0.08898887585666539, + 0.11007961494210727 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14235088295759238, + 0.14332193509720173, + 0.12991025961144528 + ], + "complex_smallest_replica_mixing": [ + 0.07275541795665634, + 0.038604898828541, + 0.03951527924130664 + ], + "solvent_smallest_replica_mixing": [ + 0.07937310414560161, + 0.05915065722952477, + 0.041191381495564006 + ], + "complex_equilibration_iterations": [ + 61.0, + 121.0, + 101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 421.0 + ], + "complex_production_iterations": [ + 863.741455078125, + 1036.310546875, + 704.1919555664062 + ], + "solvent_production_iterations": [ + 650.0504760742188, + 952.3164672851562, + 870.644287109375 + ] + }, + { + "ligand_a": "2o", + "ligand_b": "2n", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.3251663794996458, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.39071049480454006, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.6358303121000026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.660871562827683, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.0892909234858665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.1988591267585003, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.2759522379376365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.935682295218478, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.682315770203791, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.733057599893368, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6514628834306534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6145424788331576, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.64814878148989, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.72475334124966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13016773867333303, + 0.15042832089221744, + 0.13548317703138318 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13667195877634983, + 0.14112149447553765, + 0.14236767500857903 + ], + "complex_smallest_replica_mixing": [ + 0.0444264943457189, + 0.05087051142546246, + 0.04570184983677911 + ], + "solvent_smallest_replica_mixing": [ + 0.04733405875952122, + 0.047269969666329625, + 0.04366700715015322 + ], + "complex_equilibration_iterations": [ + 761.0, + 161.0, + 161.0 + ], + "solvent_equilibration_iterations": [ + 161.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 572.5885009765625, + 803.5687866210938, + 917.3065185546875 + ], + "solvent_production_iterations": [ + 1051.2379150390625, + 1043.7044677734375, + 925.32568359375 + ] + }, + { + "ligand_a": "3fmk", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.9572746567180026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3175618006486345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -20.646779785254644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -20.751418732531917, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -20.779015159549225, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -22.77952490788436, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -22.261371726849912, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -23.008141012755537, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.283908548591405, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22127185179168196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.27080620106302583, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3799035335993792, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36694378440977166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3699721904721531, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.156232277086356, + 0.15562053811169094, + 0.1544648968730757 + ], + "solvent_smallest_mbar_overlaps": [ + 0.09600130161366117, + 0.093422674971878, + 0.10388239919242205 + ], + "complex_smallest_replica_mixing": [ + 0.07205720572057206, + 0.07477243172951886, + 0.08197139938712972 + ], + "solvent_smallest_replica_mixing": [ + 0.030884265279583874, + 0.024772497472194135, + 0.03387259858442872 + ], + "complex_equilibration_iterations": [ + 181.0, + 461.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 461.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 747.5538940429688, + 647.0029907226562, + 584.3116455078125 + ], + "solvent_production_iterations": [ + 818.088623046875, + 1019.9368286132812, + 1074.127197265625 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2v", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.614487928714711, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2605635200350431, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -14.794400737021668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.605810627366134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -15.105720152218009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -16.662182574031505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.278206328371148, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -16.40900640034729, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7614054073950931, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7178931235797421, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6686653677255381, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8071954635853033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.783242584659792, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6792944531246253, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08456675857122652, + 0.09247008865768261, + 0.0873898564358199 + ], + "solvent_smallest_mbar_overlaps": [ + 0.06808720681829354, + 0.07968398243186997, + 0.08103167527045498 + ], + "complex_smallest_replica_mixing": [ + 0.022419186652763295, + 0.02503250975292588, + 0.020205066344993968 + ], + "solvent_smallest_replica_mixing": [ + 0.018452982810920122, + 0.02300303336703741, + 0.02199191102123357 + ], + "complex_equilibration_iterations": [ + 81.0, + 461.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 579.2636108398438, + 546.22119140625, + 618.1517944335938 + ], + "solvent_production_iterations": [ + 1011.82080078125, + 766.7789306640625, + 1217.6866455078125 + ] + }, + { + "ligand_a": "2aa", + "ligand_b": "3fly", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.7664642148624452, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.1697647291358721, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 49.07750528479928, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 49.32754814795133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 51.06722724119863, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 50.059067579285184, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 51.672388979540116, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 50.04021675971126, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3169834586445157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17630832506714078, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15370992416945045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.18983147346991286, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.27368146550719946, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17053406907993085, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.07908161336284932, + 0.0807041863254138, + 0.1360436450331383 + ], + "solvent_smallest_mbar_overlaps": [ + 0.06434511601291644, + 0.12233817670733357, + 0.08868556824911732 + ], + "complex_smallest_replica_mixing": [ + 0.015166835187057633, + 0.015681544028950542, + 0.042719919110212334 + ], + "solvent_smallest_replica_mixing": [ + 0.006066734074823054, + 0.03387259858442872, + 0.015925176946410515 + ], + "complex_equilibration_iterations": [ + 21.0, + 341.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 395.504638671875, + 582.947509765625, + 1038.153076171875 + ], + "solvent_production_iterations": [ + 747.0725708007812, + 851.0608520507812, + 1082.2120361328125 + ] + }, + { + "ligand_a": "2f", + "ligand_b": "2e", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.287577092240395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.04088001582774425, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.6449485661610974, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.5839406872419337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.677930698754584, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.330640645397824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.3591732421181506, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.354274787920456, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.11206340164584103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1165869144212855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11872580405775852, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.03790240210244985, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.03903803500149474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.034985990409022553, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13396252204956516, + 0.13071079334956115, + 0.13470590840460167 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12250306102092239, + 0.1216238193038592, + 0.12152189482733083 + ], + "complex_smallest_replica_mixing": [ + 0.1302612481857765, + 0.12961011591148577, + 0.12646076794657762 + ], + "solvent_smallest_replica_mixing": [ + 0.12537917087967643, + 0.12104187946884576, + 0.12487360970677452 + ], + "complex_equilibration_iterations": [ + 621.0, + 101.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 535.7579956054688, + 583.2800903320312, + 497.64129638671875 + ], + "solvent_production_iterations": [ + 1116.5128173828125, + 989.1270141601562, + 1204.3714599609375 + ] + }, + { + "ligand_a": "2k", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.5007178368682972, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.12362424858536518, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -33.64555647002377, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -33.63663219223083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -33.38114899978052, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -32.03119961424448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -32.06511602216804, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -32.064868515017714, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.17288332967370568, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2046442904786988, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18985913531727983, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2155495991123218, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20189589609885317, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23058261992802648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12169175950371981, + 0.12103296047882131, + 0.12029672271086839 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11156819282348143, + 0.11098949649662063, + 0.11077461457919198 + ], + "complex_smallest_replica_mixing": [ + 0.0788675429726997, + 0.08263816475495307, + 0.08240647118301314 + ], + "solvent_smallest_replica_mixing": [ + 0.08164812942366026, + 0.08341759352881699, + 0.08316481294236602 + ], + "complex_equilibration_iterations": [ + 21.0, + 81.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 980.9259033203125, + 802.4664306640625, + 906.761962890625 + ], + "solvent_production_iterations": [ + 1045.940673828125, + 1116.115234375, + 826.8508911132812 + ] + }, + { + "ligand_a": "3fln", + "ligand_b": "2v", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 2.2128029964275555, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5183174354434633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -64.42888341878637, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -65.60789411622329, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -65.13796256219497, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -67.50286634139984, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -67.05319674274321, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -67.25708600234424, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5327408032742179, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6101730050888404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5218254626446612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6075219883018308, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6380196451968398, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6696684894720039, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09660233747950113, + 0.07290251112993613, + 0.08669663209249084 + ], + "solvent_smallest_mbar_overlaps": [ + 0.07660474775433519, + 0.08763729003454458, + 0.08356915455344 + ], + "complex_smallest_replica_mixing": [ + 0.0338452787258248, + 0.023947750362844702, + 0.029197080291970802 + ], + "solvent_smallest_replica_mixing": [ + 0.018452982810920122, + 0.02654196157735086, + 0.023255813953488372 + ], + "complex_equilibration_iterations": [ + 241.0, + 621.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 651.2960815429688, + 510.05126953125, + 886.4855346679688 + ], + "solvent_production_iterations": [ + 1068.88623046875, + 937.5252685546875, + 971.34521484375 + ] + }, + { + "ligand_a": "2aa", + "ligand_b": "3flw", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.2536332646855612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.21364709867236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 54.635132728158005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.66801518005908, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 52.73640327950029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 55.76578274140869, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.12302586473335, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 55.91164237563199, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.40837663110347766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46416239590660296, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5635485989249607, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3348116997463984, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.478302557076464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32019667693199194, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.046087151684166, + 0.08145780477038758, + 0.06346895418965531 + ], + "solvent_smallest_mbar_overlaps": [ + 0.03519271049844943, + 0.0623581513944086, + 0.031818745488014256 + ], + "complex_smallest_replica_mixing": [ + 0.01131687242798354, + 0.018044237485448197, + 0.009579728059332509 + ], + "solvent_smallest_replica_mixing": [ + 0.005055611729019211, + 0.006572295247724975, + 0.004044489383215369 + ], + "complex_equilibration_iterations": [ + 541.0, + 281.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 580.8435668945312, + 870.6005249023438, + 648.3505249023438 + ], + "solvent_production_iterations": [ + 975.3472900390625, + 1039.4306640625, + 1073.385009765625 + ] + }, + { + "ligand_a": "2g", + "ligand_b": "2c", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.762874522457829, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2929645976667188, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.284243467120735, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.4851253857185607, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.623842017831944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.565146987497033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.1765470679257515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9401403826219443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.2628351160392692, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1722886461390403, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4106837493747977, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7251158608143732, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.860463612860406, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7458070266894907, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.037911803381883775, + 0.025477767363984057, + 0.025530310833111948 + ], + "solvent_smallest_mbar_overlaps": [ + 0.06506127080022049, + 0.059980736033184004, + 0.06174028886826414 + ], + "complex_smallest_replica_mixing": [ + 0.005873340143003065, + 0.005417956656346749, + 0.0017878426698450535 + ], + "solvent_smallest_replica_mixing": [ + 0.012133468149646108, + 0.00910010111223458, + 0.01174668028600613 + ], + "complex_equilibration_iterations": [ + 41.0, + 61.0, + 321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 848.209716796875, + 693.4883422851562, + 472.6781921386719 + ], + "solvent_production_iterations": [ + 1045.224609375, + 941.5133056640625, + 908.8626098632812 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2ff", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.71675292198689, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.16771180598928442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 5.9240368303092765, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.764244537758581, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.675393067634464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 6.520073077866649, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.335260558889441, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.658599564906902, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6484828382774958, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6275048072979699, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5607421912524659, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5757743520756158, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6126024162504976, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.557363406389352, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15521338787400815, + 0.15278942340373267, + 0.15273356028961244 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17455248428315, + 0.15748269548513702, + 0.1678283804416861 + ], + "complex_smallest_replica_mixing": [ + 0.07201225740551584, + 0.07226762002042901, + 0.06486210418794688 + ], + "solvent_smallest_replica_mixing": [ + 0.07532861476238625, + 0.07103134479271991, + 0.058954393770856504 + ], + "complex_equilibration_iterations": [ + 41.0, + 41.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 201.0 + ], + "complex_production_iterations": [ + 843.2188720703125, + 907.1817016601562, + 1093.785888671875 + ], + "solvent_production_iterations": [ + 951.7301025390625, + 816.9696655273438, + 924.4395141601562 + ] + }, + { + "ligand_a": "2y", + "ligand_b": "2v", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.5256882058069223, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6703680595682061, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 53.93970481737129, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.22420821975089, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 52.8142261812442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 51.83955221076644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 52.04999595122594, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 52.51152643895324, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.37488755070727525, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4251132888478057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46154853970258036, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4074303687689499, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.413392026058016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4052910155518486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11378894267228845, + 0.10223680962802897, + 0.11797027909023461 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10204653486945692, + 0.10704680077915077, + 0.10457480672899953 + ], + "complex_smallest_replica_mixing": [ + 0.03924914675767918, + 0.025891341256366725, + 0.04278794402583423 + ], + "solvent_smallest_replica_mixing": [ + 0.03993933265925177, + 0.037917087967644085, + 0.044783983140147525 + ], + "complex_equilibration_iterations": [ + 241.0, + 821.0, + 141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 101.0 + ], + "complex_production_iterations": [ + 1019.8270263671875, + 563.294189453125, + 927.297607421875 + ], + "solvent_production_iterations": [ + 1034.270751953125, + 1125.173095703125, + 1125.2452392578125 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2k", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.8901185690608884, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.060709319793820264, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 83.69882652478853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 83.60013608358858, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 83.70435971023768, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 82.76412933918095, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 82.74023285641822, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 82.82860441583297, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.34844081532857646, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34651767909802755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.37986862219252543, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.39042866186353536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4440096804147531, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3664818774079278, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.155193312051938, + 0.150585401922198, + 0.15581953685842734 + ], + "solvent_smallest_mbar_overlaps": [ + 0.15920889637206004, + 0.15533230082034175, + 0.15517150831508977 + ], + "complex_smallest_replica_mixing": [ + 0.09024266936299292, + 0.08485958485958486, + 0.07763023493360573 + ], + "solvent_smallest_replica_mixing": [ + 0.06572295247724974, + 0.06698685540950455, + 0.07002022244691608 + ], + "complex_equilibration_iterations": [ + 21.0, + 361.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 1015.4193115234375, + 826.1150512695312, + 847.9375 + ], + "solvent_production_iterations": [ + 912.3043823242188, + 824.9635009765625, + 1107.628173828125 + ] + }, + { + "ligand_a": "2c", + "ligand_b": "3flz", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.2758823622914677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6580575068646766, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.5696670602108074, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.001996915083267, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.4902469453704748, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -3.950110089075184, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.0466028390168605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -3.8928450794469067, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.2961068019960882, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0247803551800414, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.3119818524784819, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8463704467766943, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8147329193204152, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8325543734113793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.026314536125551995, + 0.03244411617432497, + 0.016684750121071325 + ], + "solvent_smallest_mbar_overlaps": [ + 0.06370966490484031, + 0.06254190195277982, + 0.06044790593999406 + ], + "complex_smallest_replica_mixing": [ + 0.004523522316043426, + 0.007616974972796518, + 0.0006675567423230974 + ], + "solvent_smallest_replica_mixing": [ + 0.015925176946410515, + 0.010319917440660475, + 0.009605662285136502 + ], + "complex_equilibration_iterations": [ + 341.0, + 161.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 842.4154052734375, + 980.7711791992188, + 643.2070922851562 + ], + "solvent_production_iterations": [ + 922.1015625, + 972.3683471679688, + 993.5540771484375 + ] + }, + { + "ligand_a": "2x", + "ligand_b": "2v", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.4641962731197413, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.17504519075398395, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -7.146603756070557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.899807915232782, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.293515602346449, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -8.62495665958557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.62226089945285, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.48529853397059, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4444654273878559, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41720084363586896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4206013736015198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4462879427141331, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.44677828668093544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4202791168390827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10531348558473994, + 0.10871921538418076, + 0.1115732173043242 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11226520554517007, + 0.11794409251097801, + 0.1265686576860193 + ], + "complex_smallest_replica_mixing": [ + 0.03624856156501726, + 0.028564206268958545, + 0.04977246871444824 + ], + "solvent_smallest_replica_mixing": [ + 0.03933253873659118, + 0.037917087967644085, + 0.042467138523761376 + ], + "complex_equilibration_iterations": [ + 261.0, + 21.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 321.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 832.1522216796875, + 986.5947265625, + 818.899658203125 + ], + "solvent_production_iterations": [ + 961.7709350585938, + 1049.8131103515625, + 1028.320556640625 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2p", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.306150020500354, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.39595612519240236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 32.86897782154408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 32.514034250095065, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 31.92877619433542, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 33.85301148195618, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 33.71595936521, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 33.661267480309455, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6974751929544608, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.649803862644717, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7907283901658607, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9589839666212863, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.968005031924412, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8502769580963069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.05765176262385075, + 0.06451262238122042, + 0.04828760170473809 + ], + "solvent_smallest_mbar_overlaps": [ + 0.03520794241213203, + 0.033220905752572645, + 0.03985920135580635 + ], + "complex_smallest_replica_mixing": [ + 0.0090311986863711, + 0.014215080346106305, + 0.005641748942172073 + ], + "solvent_smallest_replica_mixing": [ + 0.00455005055611729, + 0.003538928210313448, + 0.0034129692832764505 + ], + "complex_equilibration_iterations": [ + 781.0, + 381.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 241.0 + ], + "complex_production_iterations": [ + 604.29296875, + 878.2055053710938, + 382.6368103027344 + ], + "solvent_production_iterations": [ + 1003.090087890625, + 799.2957153320312, + 939.0904541015625 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2gg", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.767956978904536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 1.0645439561672505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 59.433140661247315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 62.02593940934025, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 60.74304337890137, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 59.124525367464585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 58.868399412143376, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 58.90532773316736, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9761127855070107, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9891415807919615, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1097123459654954, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9670199943509903, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9997316875957792, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8971320695806111, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09712645855164075, + 0.09403882138163461, + 0.10038851241707877 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11192645416604549, + 0.11380693313309038, + 0.10958572169441179 + ], + "complex_smallest_replica_mixing": [ + 0.02502579979360165, + 0.02936670071501532, + 0.024499473129610115 + ], + "solvent_smallest_replica_mixing": [ + 0.033367037411526794, + 0.034378159757330634, + 0.04044489383215369 + ], + "complex_equilibration_iterations": [ + 61.0, + 41.0, + 101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 863.835693359375, + 898.3021240234375, + 705.49560546875 + ], + "solvent_production_iterations": [ + 939.3757934570312, + 852.118408203125, + 1219.8394775390625 + ] + }, + { + "ligand_a": "2j", + "ligand_b": "2l", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -2.197288810768228, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.19120320588459677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 72.54158479246459, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 72.44272653563664, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 72.87058013077973, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 74.76806640612577, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 74.89380814456943, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 74.78488334049045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.22966118958225873, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16706123562394992, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2610350243969201, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.21106633387476895, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21233333758907902, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19241336090379382, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16887999507438098, + 0.16757731865644324, + 0.16847733440408974 + ], + "solvent_smallest_mbar_overlaps": [ + 0.17545846546953844, + 0.17380985157332704, + 0.17500947603412378 + ], + "complex_smallest_replica_mixing": [ + 0.15765247410817032, + 0.15607424071991002, + 0.157601977750309 + ], + "solvent_smallest_replica_mixing": [ + 0.1051567239635996, + 0.13549039433771487, + 0.11312563840653728 + ], + "complex_equilibration_iterations": [ + 261.0, + 221.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 634.8816528320312, + 1017.1563720703125, + 468.0595397949219 + ], + "solvent_production_iterations": [ + 1039.3668212890625, + 1056.9580078125, + 1187.6702880859375 + ] + }, + { + "ligand_a": "2f", + "ligand_b": "3flz", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -0.07927146124622886, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.028996828004030008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.3010578991922668, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.3091323504414787, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2979555238502256, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.3595075578870666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4223630298255563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.3640895695100348, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.02585428949971006, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.029192489996588158, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02442985255128166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.025022612871532648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.023738741117833615, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.024711686959779277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08551909046391827, + 0.08555330819833466, + 0.08796390448228969 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10802010420604258, + 0.10781098328708479, + 0.10844930310912633 + ], + "complex_smallest_replica_mixing": [ + 0.0886339937434828, + 0.09525025536261492, + 0.0881126173096976 + ], + "solvent_smallest_replica_mixing": [ + 0.10288169868554095, + 0.1122345803842265, + 0.1102123356926188 + ], + "complex_equilibration_iterations": [ + 81.0, + 41.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 888.9254760742188, + 694.0913696289062, + 999.4302368164062 + ], + "solvent_production_iterations": [ + 1010.2406616210938, + 1088.5577392578125, + 1090.112060546875 + ] + }, + { + "ligand_a": "2h", + "ligand_b": "2i", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -2.202184196271034, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.17357010107541745, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -14.052107739103864, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.163403835001288, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -13.75985287220625, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -11.74142803561534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -11.811046891359975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -11.81633693052299, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2922475070915666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3317159799381002, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3444194536572674, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.27061027820079364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23809653912622236, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.30192795632200503, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.19926341030283726, + 0.20395973344055524, + 0.1976249289139175 + ], + "solvent_smallest_mbar_overlaps": [ + 0.2252991188222181, + 0.22507626102341394, + 0.22304968086343788 + ], + "complex_smallest_replica_mixing": [ + 0.14836567926455566, + 0.15217391304347827, + 0.148068669527897 + ], + "solvent_smallest_replica_mixing": [ + 0.1928726877040261, + 0.18882709807886755, + 0.19458631256384065 + ], + "complex_equilibration_iterations": [ + 41.0, + 21.0, + 601.0 + ], + "solvent_equilibration_iterations": [ + 161.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 842.9725952148438, + 690.2073364257812, + 631.6665649414062 + ], + "solvent_production_iterations": [ + 999.33544921875, + 1135.83935546875, + 774.9197387695312 + ] + }, + { + "ligand_a": "2s", + "ligand_b": "2r", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 0.2312767928927144, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7561462816012466, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 36.56532517971763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.97722632201521, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.449512516829344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 37.088944997574316, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.781224221009005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 35.42806442130072, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2981944156115385, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7242311060992802, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.30126992787569695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3321483018147054, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26348633161306056, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34708906175541, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08795589624934957, + 0.12255754929632014, + 0.10124094559821231 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1095021506199809, + 0.10730487676760139, + 0.11085105396300175 + ], + "complex_smallest_replica_mixing": [ + 0.013062409288824383, + 0.05146036161335188, + 0.035038932146829814 + ], + "solvent_smallest_replica_mixing": [ + 0.033367037411526794, + 0.03447395301327886, + 0.03467153284671533 + ], + "complex_equilibration_iterations": [ + 621.0, + 561.0, + 201.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 81.0 + ], + "complex_production_iterations": [ + 797.6306762695312, + 311.98944091796875, + 798.6453247070312 + ], + "solvent_production_iterations": [ + 1044.5357666015625, + 1055.6075439453125, + 839.155517578125 + ] + }, + { + "ligand_a": "2q", + "ligand_b": "2ee", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.6244587489144457, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.45472866065064116, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 29.89123970775932, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 30.106148728899342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 30.845290972772514, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 28.496024901587457, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.937670644944063, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.535607616156316, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9802457062738108, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2219803741576445, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9895051223149287, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.1518954741268572, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8440951538588539, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.541983951449362, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.04478263898287979, + 0.04530050014430021, + 0.0499430639937674 + ], + "solvent_smallest_mbar_overlaps": [ + 0.03611210701145335, + 0.0333206114077981, + 0.03186497447516629 + ], + "complex_smallest_replica_mixing": [ + 0.006329113924050633, + 0.004044489383215369, + 0.004867872044506259 + ], + "solvent_smallest_replica_mixing": [ + 0.003538928210313448, + 0.004044489383215369, + 0.0025278058645096056 + ], + "complex_equilibration_iterations": [ + 261.0, + 21.0, + 561.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 924.4925537109375, + 842.9552612304688, + 665.1621704101562 + ], + "solvent_production_iterations": [ + 1039.9385986328125, + 1244.46826171875, + 851.4703979492188 + ] + }, + { + "ligand_a": "2g", + "ligand_b": "2i", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.391691678929071, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11481848083175512, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -48.44639651001013, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -48.538092432987305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -48.303241616114434, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -49.89060606032556, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -49.740001956230934, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -49.8321975793426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1497387935692143, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12154083136903415, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11102570302281028, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.12853193520547035, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11935077467348464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13465593275225612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1581523588545169, + 0.15451011281721863, + 0.1556047699426926 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1696529023856471, + 0.16940183619232843, + 0.168572299449195 + ], + "complex_smallest_replica_mixing": [ + 0.15944123314065511, + 0.1434468524251806, + 0.15389369592089 + ], + "solvent_smallest_replica_mixing": [ + 0.17113245702730032, + 0.1552072800808898, + 0.15968443960826986 + ], + "complex_equilibration_iterations": [ + 961.0, + 61.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 161.0 + ], + "complex_production_iterations": [ + 477.0801086425781, + 813.4903564453125, + 902.1558227539062 + ], + "solvent_production_iterations": [ + 972.8821411132812, + 1025.7320556640625, + 831.0211181640625 + ] + }, + { + "ligand_a": "2n", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.4476933804692855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2476138577768709, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -28.984952922951315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -29.117503326325817, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -28.592173332726517, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -30.276284443626103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.497749734162255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.26367554562314, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.2412106713544251, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32394112162913136, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2741104771066998, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.326080971675024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35300854803336623, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34314165892209214, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15181065530315288, + 0.15499478300121783, + 0.15604515318601947 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12858064112062048, + 0.1272890989398264, + 0.12703415067560772 + ], + "complex_smallest_replica_mixing": [ + 0.08088978766430738, + 0.09656218402426693, + 0.07099080694586313 + ], + "solvent_smallest_replica_mixing": [ + 0.052805280528052806, + 0.05358948432760364, + 0.04575328614762386 + ], + "complex_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 181.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 1011.6844482421875, + 758.9549560546875, + 1034.1614990234375 + ], + "solvent_production_iterations": [ + 1103.2650146484375, + 1038.9447021484375, + 1103.597412109375 + ] + }, + { + "ligand_a": "2t", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.6342606305535057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09642205485537587, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 29.676622758513595, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 29.67486113001193, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 29.869983568722457, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 28.07644013537963, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.094609901367853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.147635528839963, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.08427120448984131, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08223875408926953, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10584206076980164, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.12641485680133266, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1254283689893491, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14825113503744375, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13594030279109331, + 0.13739977159076913, + 0.13768916427059824 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12764504609117486, + 0.12610032541892338, + 0.12613920048118274 + ], + "complex_smallest_replica_mixing": [ + 0.13498483316481294, + 0.12693682955899882, + 0.14186369958275383 + ], + "solvent_smallest_replica_mixing": [ + 0.09150657229524772, + 0.09150657229524772, + 0.10629514963880289 + ], + "complex_equilibration_iterations": [ + 21.0, + 321.0, + 561.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 987.6187133789062, + 1025.9859619140625, + 702.8442993164062 + ], + "solvent_production_iterations": [ + 1078.2161865234375, + 1088.4461669921875, + 800.8521118164062 + ] + }, + { + "ligand_a": "2u", + "ligand_b": "2k", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 3.891857888152238, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4400739164266808, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -41.73009064944025, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -41.39182745916144, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -41.804451841156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -45.45063991553205, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -45.08890772649782, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -46.06239597218453, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9052282473761329, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7619153024151927, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6287965319650572, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8216086962361104, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8796455897493338, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8654707134048816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.009114727638721908, + 0.010833064488568016, + 0.010133198896443969 + ], + "solvent_smallest_mbar_overlaps": [ + 0.00442487024652617, + 0.0063268650018147524, + 0.004309093959668452 + ], + "complex_smallest_replica_mixing": [ + 0.00031289111389236547, + 0.0, + 0.0 + ], + "solvent_smallest_replica_mixing": [ + 0.0, + 0.0, + 0.0 + ], + "complex_equilibration_iterations": [ + 401.0, + 21.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 878.8504028320312, + 1025.5919189453125, + 973.6636962890625 + ], + "solvent_production_iterations": [ + 999.0464477539062, + 761.1312255859375, + 810.977294921875 + ] + }, + { + "ligand_a": "2o", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 2.666014187666974, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5296786944948196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -80.39837559632993, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -79.85429356672823, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -80.46820318739282, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -82.48485666652408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -83.53495365298156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -82.69910459394627, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5212299918319981, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3787696686415519, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4657947047534237, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8959534105130449, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8248363881079469, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.840477465282515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08021660596128762, + 0.07558230082580283, + 0.07004622950040632 + ], + "solvent_smallest_mbar_overlaps": [ + 0.04815101338057257, + 0.04729280190549972, + 0.044886433411901086 + ], + "complex_smallest_replica_mixing": [ + 0.017271157167530225, + 0.020766773162939296, + 0.01744186046511628 + ], + "solvent_smallest_replica_mixing": [ + 0.00884732052578362, + 0.010111223458038422, + 0.006066734074823054 + ], + "complex_equilibration_iterations": [ + 841.0, + 121.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 520.7595825195312, + 881.627685546875, + 979.3858032226562 + ], + "solvent_production_iterations": [ + 926.2969970703125, + 950.6095581054688, + 1095.105712890625 + ] + }, + { + "ligand_a": "2v", + "ligand_b": "2z", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.8842380163192178, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6119570153446505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -9.879119051603633, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.973393818865782, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.537106760288662, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -7.576559850084518, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -6.975338999903021, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.185006731812885, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4213977232906031, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4426913231242806, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5426801603302163, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.568111398770885, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7532948601737279, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5232212710390939, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.07973579674533729, + 0.08548140047684137, + 0.07884462822383705 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08479852220498263, + 0.07883031844982832, + 0.08311622400446746 + ], + "complex_smallest_replica_mixing": [ + 0.029575328614762385, + 0.028379772961816305, + 0.02392739273927393 + ], + "solvent_smallest_replica_mixing": [ + 0.02275025278058645, + 0.025025278058645097, + 0.02300303336703741 + ], + "complex_equilibration_iterations": [ + 21.0, + 61.0, + 181.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 1033.6915283203125, + 994.6420288085938, + 865.9293212890625 + ], + "solvent_production_iterations": [ + 858.4102783203125, + 672.89306640625, + 947.7643432617188 + ] + }, + { + "ligand_a": "2u", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 2.859180598053058, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.8316397597954919, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -72.01663181270311, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -74.02532715330246, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -73.26765277993624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -75.89049166083754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -76.06588672237741, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -75.93077515688599, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.1423407108626389, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9519794146654097, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9890368981041554, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.3855096504949547, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.151072757300189, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1704990716290853, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.012209789159109682, + 0.025953716825394425, + 0.01634084398159215 + ], + "solvent_smallest_mbar_overlaps": [ + 0.015660174797614595, + 0.014246626020449958, + 0.018969392337974733 + ], + "complex_smallest_replica_mixing": [ + 0.0, + 0.0015166835187057635, + 0.0006418485237483953 + ], + "solvent_smallest_replica_mixing": [ + 0.0005055611729019212, + 0.0007583417593528817, + 0.0015166835187057635 + ], + "complex_equilibration_iterations": [ + 921.0, + 21.0, + 441.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 489.1024169921875, + 1122.4395751953125, + 802.423828125 + ], + "solvent_production_iterations": [ + 869.8464965820312, + 946.2196044921875, + 813.8446655273438 + ] + }, + { + "ligand_a": "2p", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 1.0333767194008558, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1902568509274258, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.305062971376383, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.391270987895446, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.08161454798464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 17.417912280069714, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.16334424813053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.096561820853665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6046292148610214, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8150053522644344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8211874849104639, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7011474327358644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6793261514735648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8696863966099883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.05637982855242358, + 0.05622062585199172, + 0.06210374278399609 + ], + "solvent_smallest_mbar_overlaps": [ + 0.043120557224492324, + 0.040461767293866836, + 0.03348801992435105 + ], + "complex_smallest_replica_mixing": [ + 0.013601741022850925, + 0.008670520231213872, + 0.01868829337094499 + ], + "solvent_smallest_replica_mixing": [ + 0.006572295247724975, + 0.006066734074823054, + 0.0037917087967644083 + ], + "complex_equilibration_iterations": [ + 161.0, + 961.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 1008.03857421875, + 552.2001342773438, + 622.9652099609375 + ], + "solvent_production_iterations": [ + 902.6253051757812, + 1114.0216064453125, + 978.035400390625 + ] + }, + { + "ligand_a": "2gg", + "ligand_b": "3fln", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": -1.9494782656670218, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5448450213723246, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -10.779271127561463, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.088855450741036, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.47938945198647, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -8.115430558691653, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.049103246916005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.33454742768025, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9036195590668046, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9042730818398513, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0906103644337444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7800146173555544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9432404982943828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8803439024968635, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08731621613901147, + 0.09494360014265175, + 0.09706269051128347 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12514917373906956, + 0.12282741501793876, + 0.12598752605955033 + ], + "complex_smallest_replica_mixing": [ + 0.030598052851182198, + 0.017364657814096015, + 0.026437847866419294 + ], + "solvent_smallest_replica_mixing": [ + 0.0429726996966633, + 0.040602655771195095, + 0.03614762386248736 + ], + "complex_equilibration_iterations": [ + 561.0, + 41.0, + 921.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 653.2536010742188, + 921.3008422851562, + 524.7154541015625 + ], + "solvent_production_iterations": [ + 1101.94091796875, + 782.5603637695312, + 896.8998413085938 + ] + }, + { + "ligand_a": "2q", + "ligand_b": "2k", + "system_group": "jacs_set", + "system_name": "p38", + "ddg": { + "magnitude": 2.8031255949795195, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.23645828260805452, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 57.19289726856959, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 57.65003861030999, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 57.439313166975516, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 54.41958808198175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.71711901297184, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 54.736165165962944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5259828011079442, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0217567006289752, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5788596878230036, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.2233052959282014, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5259517014003494, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5472647884261543, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.01302118806942073, + 0.021768316010962015, + 0.024170922001253505 + ], + "solvent_smallest_mbar_overlaps": [ + 0.009368067206274299, + 0.010797356063806106, + 0.012898197193526919 + ], + "complex_smallest_replica_mixing": [ + 0.0013531799729364006, + 0.003374578177727784, + 0.0024449877750611247 + ], + "solvent_smallest_replica_mixing": [ + 0.0005055611729019212, + 0.0015166835187057635, + 0.0 + ], + "complex_equilibration_iterations": [ + 521.0, + 221.0, + 1181.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 732.7061767578125, + 902.4773559570312, + 443.3520812988281 + ], + "solvent_production_iterations": [ + 1056.6156005859375, + 1114.1253662109375, + 1088.815673828125 + ] + }, + { + "ligand_a": "23467", + "ligand_b": "23468", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.27172132087632406, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.16316101450759865, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.503686726439352, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.3685054915519053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.2272284222277396, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.724484965331712, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.7184896590375196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.471609978478738, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5030108241982978, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6913776640905988, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6295115738576988, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5486568962053798, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5162884613452461, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6104867179990136, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09826702339414567, + 0.09527261679347715, + 0.10173530780270279 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08555419446362528, + 0.08500632387337106, + 0.07790767941644074 + ], + "complex_smallest_replica_mixing": [ + 0.04592363261093911, + 0.05535966149506347, + 0.04622063329928498 + ], + "solvent_smallest_replica_mixing": [ + 0.037027579162410625, + 0.036905965621840245, + 0.029828109201213347 + ], + "complex_equilibration_iterations": [ + 61.0, + 581.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 868.7466430664062, + 538.8206787109375, + 674.1868286132812 + ], + "solvent_production_iterations": [ + 1108.9970703125, + 1069.1387939453125, + 1024.8826904296875 + ] + }, + { + "ligand_a": "23467", + "ligand_b": "23474", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.9359044252339768, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4944649942819815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -5.545012668473068, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -5.155764782636288, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.366016366132721, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.166064561994808, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.013280570675887, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.0797354088694515, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8361127602569637, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6137410193341765, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9428937680351789, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9581911059635622, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8398079645927943, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9848598134384985, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.039301992487419446, + 0.036012504811854223, + 0.04478977982758019 + ], + "solvent_smallest_mbar_overlaps": [ + 0.034870922343592084, + 0.03383687163096542, + 0.031652902199201555 + ], + "complex_smallest_replica_mixing": [ + 0.005651237890204521, + 0.0046439628482972135, + 0.005069708491761723 + ], + "solvent_smallest_replica_mixing": [ + 0.006389776357827476, + 0.005055611729019211, + 0.0029797377830750892 + ], + "complex_equilibration_iterations": [ + 141.0, + 61.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 121.0, + 21.0, + 321.0 + ], + "complex_production_iterations": [ + 870.9230346679688, + 808.0430908203125, + 604.6863403320312 + ], + "solvent_production_iterations": [ + 716.6223754882812, + 1095.374755859375, + 822.077392578125 + ] + }, + { + "ligand_a": "23471", + "ligand_b": "23470", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.30945815154405665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.21678734555719067, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 36.77257229537827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.65470299902214, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.55102062253058, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 37.19996435182186, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.98811427040516, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.71859174933613, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5081523934286063, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41990931181498253, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4385472256780559, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3480140577272123, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3774486509939083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3593188616508366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13225314534249416, + 0.13705346387711265, + 0.13217953800608054 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1409591076136668, + 0.13436621923580735, + 0.13906529719909144 + ], + "complex_smallest_replica_mixing": [ + 0.05031282586027112, + 0.06140350877192982, + 0.06271091113610798 + ], + "solvent_smallest_replica_mixing": [ + 0.06420626895854398, + 0.06395348837209303, + 0.06799797775530839 + ], + "complex_equilibration_iterations": [ + 81.0, + 61.0, + 221.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 461.8597106933594, + 588.9212036132812, + 675.5515747070312 + ], + "solvent_production_iterations": [ + 958.5283203125, + 931.2386474609375, + 1045.3834228515625 + ] + }, + { + "ligand_a": "20667", + "ligand_b": "23486", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.8763077015353147, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.04087818311687504, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.5915929928368523, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6541464165624241, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5817896829646126, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.5014009182311567, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4496729249241687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.505378353814508, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.042776127807979625, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.043852352852756855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.04908983964371293, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.049179494977135245, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.040781946342095816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.04466171499425505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12363183826017661, + 0.12369792523052743, + 0.12307764384823837 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12335314727000128, + 0.12367834608910622, + 0.12371842161516577 + ], + "complex_smallest_replica_mixing": [ + 0.13066385669125394, + 0.12714863498483317, + 0.12395709177592372 + ], + "solvent_smallest_replica_mixing": [ + 0.12841253791708795, + 0.12664307381193124, + 0.12512639029322548 + ], + "complex_equilibration_iterations": [ + 101.0, + 21.0, + 321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 940.958740234375, + 885.4864501953125, + 698.6915283203125 + ], + "solvent_production_iterations": [ + 762.1928100585938, + 958.5510864257812, + 857.1670532226562 + ] + }, + { + "ligand_a": "23483", + "ligand_b": "23480", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.6363430631191775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.41348676149318037, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 47.909346709719486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 46.987958896758535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 47.305752612750915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 48.1910778285373, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 47.820183917556896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 48.10082566249231, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.8043617510614978, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.0502765765871107, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.656254155584536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.3904043893507407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7631270204694783, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0675672133667755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.022456042465815278, + 0.023817340253787594, + 0.023102102593230905 + ], + "solvent_smallest_mbar_overlaps": [ + 0.028154592053481753, + 0.025683860776841313, + 0.028458618150347975 + ], + "complex_smallest_replica_mixing": [ + 0.0010649627263045794, + 0.0031282586027111575, + 0.0025278058645096056 + ], + "solvent_smallest_replica_mixing": [ + 0.0020222446916076846, + 0.0, + 0.0015166835187057635 + ], + "complex_equilibration_iterations": [ + 121.0, + 81.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 629.1721801757812, + 502.043212890625, + 691.91943359375 + ], + "solvent_production_iterations": [ + 1034.97314453125, + 1090.9805908203125, + 1166.1419677734375 + ] + }, + { + "ligand_a": "23476", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 2.823086798757055, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3126331702749893, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -7.651360706713075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.467525715773701, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.963231330123964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -10.296084576184734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.410465660614987, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -10.84482791208219, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3379691158659286, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1451996412472356, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4953707017331919, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6282318763348562, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9380096778370558, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0352393806182458, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.009951665566531985, + 0.010710374690933902, + 0.009956474791914853 + ], + "solvent_smallest_mbar_overlaps": [ + 0.020581206263498242, + 0.021408557502729266, + 0.016789215268838517 + ], + "complex_smallest_replica_mixing": [ + 0.0, + 0.00055005500550055, + 0.0011123470522803114 + ], + "solvent_smallest_replica_mixing": [ + 0.0015166835187057635, + 0.0005688282138794084, + 0.0005159958720330237 + ], + "complex_equilibration_iterations": [ + 101.0, + 181.0, + 201.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 241.0, + 61.0 + ], + "complex_production_iterations": [ + 894.6874389648438, + 957.4314575195312, + 829.5304565429688 + ], + "solvent_production_iterations": [ + 1123.4327392578125, + 995.7003784179688, + 916.2477416992188 + ] + }, + { + "ligand_a": "23466", + "ligand_b": "23472", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -1.0113077658859169, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5035545554696393, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 41.03551785493873, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 40.70717749256604, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 40.150927419067266, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 41.564159876002336, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 41.26241696767215, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 42.1009692205553, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.4785421049059448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5457394818972277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.579013334076293, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.0892663760523342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1864186980475735, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5087806155498031, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.009808854592941223, + 0.009501957707401995, + 0.005714187045015773 + ], + "solvent_smallest_mbar_overlaps": [ + 0.010718228425210573, + 0.01209734670584121, + 0.012069580307329866 + ], + "complex_smallest_replica_mixing": [ + 0.0005055611729019212, + 0.0, + 0.0 + ], + "solvent_smallest_replica_mixing": [ + 0.0005055611729019212, + 0.0005055611729019212, + 0.0 + ], + "complex_equilibration_iterations": [ + 21.0, + 241.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 201.0 + ], + "complex_production_iterations": [ + 914.8270874023438, + 871.385986328125, + 921.5283203125 + ], + "solvent_production_iterations": [ + 752.244873046875, + 1049.737060546875, + 1002.4780883789062 + ] + }, + { + "ligand_a": "23474", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 1.7219394561038373, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.8192727057007069, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.8540304934907397, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.1229754240534891, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0501432483610944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.8993132869615885, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.8433101620698348, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.6419966014817435, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.970128792856277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4084041788313577, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6565880139329022, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.628887334775383, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1490095946791876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3049488895725837, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.01062261803147127, + 0.01661315869809355, + 0.014112938450854066 + ], + "solvent_smallest_mbar_overlaps": [ + 0.018877044949011632, + 0.016669102552404846, + 0.017079251218083857 + ], + "complex_smallest_replica_mixing": [ + 0.0016501650165016502, + 0.0022497187851518562, + 0.0 + ], + "solvent_smallest_replica_mixing": [ + 0.0015166835187057635, + 0.0015166835187057635, + 0.0010111223458038423 + ], + "complex_equilibration_iterations": [ + 181.0, + 221.0, + 561.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 841.4190673828125, + 652.81591796875, + 264.57440185546875 + ], + "solvent_production_iterations": [ + 958.9669189453125, + 1009.9331665039062, + 1073.828857421875 + ] + }, + { + "ligand_a": "23471", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.3889820906202708, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2765290256088483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -26.310508025629726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -25.866950051829647, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -25.672701465311352, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -26.297102752579256, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -26.27934918294475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -26.440653879107526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6362739962366935, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8695077183248942, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8719191328343481, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7181347385495549, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6753139705856289, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6136042696380465, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.07530370774703, + 0.07997826487212215, + 0.07148989807854221 + ], + "solvent_smallest_mbar_overlaps": [ + 0.07409376336572254, + 0.07307161302555229, + 0.07226506118865708 + ], + "complex_smallest_replica_mixing": [ + 0.023508594539939334, + 0.026357827476038338, + 0.015312131919905771 + ], + "solvent_smallest_replica_mixing": [ + 0.029322548028311426, + 0.025025278058645097, + 0.025278058645096056 + ], + "complex_equilibration_iterations": [ + 21.0, + 121.0, + 301.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 902.3259887695312, + 485.6749572753906, + 568.901123046875 + ], + "solvent_production_iterations": [ + 849.37451171875, + 1005.8352661132812, + 1107.992919921875 + ] + }, + { + "ligand_a": "23467", + "ligand_b": "20669", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.3481219694062716, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.44423893226506267, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -18.226103716829023, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.161950895193833, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.524690689407855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -17.34454854269024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.29481926275517, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -17.229011587766486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6521637589414592, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5548780280830578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6719346083330984, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7000338460441685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7282779997367527, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7165610903763482, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.06207338656856339, + 0.052115760731995746, + 0.050206725564655934 + ], + "solvent_smallest_mbar_overlaps": [ + 0.048641046030701164, + 0.048442798696753574, + 0.05051155071263267 + ], + "complex_smallest_replica_mixing": [ + 0.009287925696594427, + 0.006449165402124431, + 0.009959141981613892 + ], + "solvent_smallest_replica_mixing": [ + 0.008426966292134831, + 0.012133468149646108, + 0.009605662285136502 + ], + "complex_equilibration_iterations": [ + 61.0, + 681.0, + 41.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 828.2813110351562, + 562.2047729492188, + 749.9631958007812 + ], + "solvent_production_iterations": [ + 860.8353881835938, + 933.5822143554688, + 837.543212890625 + ] + }, + { + "ligand_a": "23473", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 2.0396635996123518, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.4004932755863439, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.994497043337943, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.04362351475409569, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3510810901036059, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.5114913368569227, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.6535055209438883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.5647922928405997, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.3655094256328113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4445170709634385, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.4593885547975092, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.2002038365272671, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41392951813041273, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9728587780827385, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.0213004241526694, + 0.010912076804624209, + 0.016122946248067184 + ], + "solvent_smallest_mbar_overlaps": [ + 0.01982028101063684, + 0.018214558310266055, + 0.02084853899626107 + ], + "complex_smallest_replica_mixing": [ + 0.0010111223458038423, + 0.0007587253414264037, + 0.0015166835187057635 + ], + "solvent_smallest_replica_mixing": [ + 0.0020222446916076846, + 0.0, + 0.0010214504596527069 + ], + "complex_equilibration_iterations": [ + 21.0, + 681.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 675.547607421875, + 749.4837036132812, + 805.9201049804688 + ], + "solvent_production_iterations": [ + 928.5006103515625, + 960.9586181640625, + 969.4810791015625 + ] + }, + { + "ligand_a": "23484", + "ligand_b": "23486", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.06025559621013166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1458330749453843, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.1341106425487726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.248130179828274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.9152919163897866, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.1865818701697366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.0935370038222496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.1981806534052417, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.33624599712144754, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36659440764422585, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3456561836024538, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.20124017198648736, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21612910660486187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19011458230915973, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.04098752892529911, + 0.03761721715473572, + 0.04199506260579485 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05703640099425882, + 0.06617291256813643, + 0.05996934891818697 + ], + "complex_smallest_replica_mixing": [ + 0.017037552155771907, + 0.010638297872340425, + 0.014705882352941176 + ], + "solvent_smallest_replica_mixing": [ + 0.03058645096056623, + 0.046511627906976744, + 0.033367037411526794 + ], + "complex_equilibration_iterations": [ + 561.0, + 401.0, + 401.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 799.2367553710938, + 789.646240234375, + 717.61328125 + ], + "solvent_production_iterations": [ + 1169.37841796875, + 831.9688720703125, + 1124.89111328125 + ] + }, + { + "ligand_a": "23477", + "ligand_b": "23330", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -2.161567451628232, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1630693062248446, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.446506896381324, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.5629064818765195, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.6109473278644666, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 5.86545633080509, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.507452585039621, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.732154145162294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8536509709511533, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2831713487227903, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0001799118912365, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9421421392069572, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9601607674180217, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9233957618218371, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.052136751979787566, + 0.05486298006121981, + 0.052568086308673774 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05489411281453986, + 0.05197662571428429, + 0.050944948073604786 + ], + "complex_smallest_replica_mixing": [ + 0.006384065372829418, + 0.011470281543274244, + 0.010111223458038422 + ], + "solvent_smallest_replica_mixing": [ + 0.009605662285136502, + 0.0036496350364963502, + 0.00910010111223458 + ], + "complex_equilibration_iterations": [ + 41.0, + 81.0, + 21.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 81.0, + 21.0 + ], + "complex_production_iterations": [ + 1106.7132568359375, + 557.0095825195312, + 757.2659301757812 + ], + "solvent_production_iterations": [ + 1139.8533935546875, + 1161.681396484375, + 1004.152587890625 + ] + }, + { + "ligand_a": "23471", + "ligand_b": "23468", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.03911543493688896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.07600452711770429, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 24.197027122579858, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.266420998225513, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.376810339070662, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 24.21681532095183, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.250428070589773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.255668763523765, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.14915959971924406, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16099326829800342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1444405738901248, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.14516734351412275, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12961691312333176, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14727025882629818, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17117411387814696, + 0.17170830585333713, + 0.1701883951130891 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16785318631637056, + 0.1692335566940725, + 0.16931314960453325 + ], + "complex_smallest_replica_mixing": [ + 0.1597573306370071, + 0.16486068111455107, + 0.17411194833153928 + ], + "solvent_smallest_replica_mixing": [ + 0.15925176946410516, + 0.16329625884732052, + 0.16253791708796764 + ], + "complex_equilibration_iterations": [ + 21.0, + 61.0, + 141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 980.9232177734375, + 764.0519409179688, + 937.4487915039062 + ], + "solvent_production_iterations": [ + 953.4293212890625, + 1139.0126953125, + 922.7483520507812 + ] + }, + { + "ligand_a": "23480", + "ligand_b": "20670", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -1.1882381899776746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.586500985311331, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 25.301888215853534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.965300024831134, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.33023991625123, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 26.805825071162264, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.748151179033968, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.6081664766727, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5820714163323918, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4570639838114686, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4560805161400162, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.41341385626945426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4103964827339643, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36647484702893907, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.08516549921750881, + 0.07681534030256844, + 0.10848350207579056 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11499994823218397, + 0.10819310476173952, + 0.11217635252178859 + ], + "complex_smallest_replica_mixing": [ + 0.023662551440329218, + 0.016310461192350956, + 0.03461128860489883 + ], + "solvent_smallest_replica_mixing": [ + 0.047522750252780584, + 0.04085801838610827, + 0.04120323559150657 + ], + "complex_equilibration_iterations": [ + 541.0, + 221.0, + 121.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 592.1324462890625, + 873.6104736328125, + 931.0656127929688 + ], + "solvent_production_iterations": [ + 864.2539672851562, + 910.1393432617188, + 1088.2376708984375 + ] + }, + { + "ligand_a": "20667", + "ligand_b": "23485", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 1.6211466871055864, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08880251280303926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 2.841883863726975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.9276374811574466, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.747523498470779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 1.165830778834993, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2848927339307512, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2028812692726971, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.31930228210667044, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2985037717031304, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26413244696865, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.26135920320745526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24610712828362433, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24016888691129837, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17179498034396382, + 0.1681186978497368, + 0.16959028750011965 + ], + "solvent_smallest_mbar_overlaps": [ + 0.19606290416612288, + 0.1973004729619148, + 0.2013671146898817 + ], + "complex_smallest_replica_mixing": [ + 0.11235662148070907, + 0.1162097735399285, + 0.1148577449947313 + ], + "solvent_smallest_replica_mixing": [ + 0.15704800817160366, + 0.16228070175438597, + 0.15329920364050056 + ], + "complex_equilibration_iterations": [ + 81.0, + 321.0, + 101.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 61.0, + 241.0 + ], + "complex_production_iterations": [ + 709.6714477539062, + 857.4114990234375, + 957.3970336914062 + ], + "solvent_production_iterations": [ + 927.7322387695312, + 1010.7114868164062, + 907.2926025390625 + ] + }, + { + "ligand_a": "23467", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.6889548770303454, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.17634286965234447, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.5278364332136511, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2833240213941469, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10487195797193624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.3736391395317859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.4270963569743329, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.3500967220051829, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.47989875162171414, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5700677249626557, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.48997127761264336, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3655368677662893, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.34141964204664016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3364703467880352, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1167234407505498, + 0.1127001968789886, + 0.11842938065728141 + ], + "solvent_smallest_mbar_overlaps": [ + 0.11506442090393347, + 0.11684372452497192, + 0.11638467620019165 + ], + "complex_smallest_replica_mixing": [ + 0.06401475237091675, + 0.05009276437847866, + 0.05225281602002503 + ], + "solvent_smallest_replica_mixing": [ + 0.05990899898887765, + 0.0658835546475996, + 0.07002022244691608 + ], + "complex_equilibration_iterations": [ + 101.0, + 921.0, + 401.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 535.9949340820312, + 402.1390380859375, + 621.6924438476562 + ], + "solvent_production_iterations": [ + 995.3738403320312, + 1049.4976806640625, + 1070.1239013671875 + ] + }, + { + "ligand_a": "23477", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 1.4190437768664808, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.24418117365206968, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -29.125111079006164, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -29.485528498503935, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -29.363749172327736, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -31.016176620718785, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.62174569066801, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -30.593597769050486, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.9626254155803513, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6417833423456776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5889180557905411, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9871911447236393, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7988577255399489, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5744775725057805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.023929893254902752, + 0.029406269124823102, + 0.023832883443163366 + ], + "solvent_smallest_mbar_overlaps": [ + 0.03465364809880547, + 0.03943729272390342, + 0.041187514205849055 + ], + "complex_smallest_replica_mixing": [ + 0.004672897196261682, + 0.000544069640914037, + 0.001697792869269949 + ], + "solvent_smallest_replica_mixing": [ + 0.005813953488372093, + 0.004596527068437181, + 0.0041279669762641896 + ], + "complex_equilibration_iterations": [ + 501.0, + 161.0, + 821.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 61.0 + ], + "complex_production_iterations": [ + 648.039794921875, + 845.1514892578125, + 732.764892578125 + ], + "solvent_production_iterations": [ + 946.5398559570312, + 1049.1163330078125, + 944.2931518554688 + ] + }, + { + "ligand_a": "23484", + "ligand_b": "23485", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 3.110991179124532, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11601009723817855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 5.505662429246648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.688154758079824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.56643305996916, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.4376831312828755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.392499467222073, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.5970941114170865, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.260662992705426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9687922299333136, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1575401084344534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.4868500990620774, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5646822538086773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5890022100248483, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.01887349994790736, + 0.02111125232081362, + 0.01779821843432413 + ], + "solvent_smallest_mbar_overlaps": [ + 0.038235281017205504, + 0.03509026528939349, + 0.032584192077943684 + ], + "complex_smallest_replica_mixing": [ + 0.0029832935560859188, + 0.002553626149131767, + 0.002577319587628866 + ], + "solvent_smallest_replica_mixing": [ + 0.009858442871587462, + 0.006066734074823054, + 0.006825075834175936 + ], + "complex_equilibration_iterations": [ + 1161.0, + 41.0, + 641.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 386.2075500488281, + 843.0844116210938, + 610.3734741210938 + ], + "solvent_production_iterations": [ + 1316.8997802734375, + 766.5355224609375, + 982.316162109375 + ] + }, + { + "ligand_a": "23477", + "ligand_b": "23479", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.7718766703014257, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.14964107611563024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 9.0093654056243, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.008566890005952, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.282840753046475, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 8.374859933690383, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.388603323976596, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.221679780105474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.515138464572298, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.576531752641682, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6736854001988066, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.457806852445391, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4161585364556271, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.40415416562002177, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11204360142686173, + 0.11328290194370601, + 0.10210621749874564 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1138946838416741, + 0.11946905336812721, + 0.12039603762837735 + ], + "complex_smallest_replica_mixing": [ + 0.04698216735253772, + 0.035136501516683516, + 0.042114695340501794 + ], + "solvent_smallest_replica_mixing": [ + 0.05308392315470172, + 0.047522750252780584, + 0.0442366026289181 + ], + "complex_equilibration_iterations": [ + 541.0, + 21.0, + 1441.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 736.6173706054688, + 684.4297485351562, + 286.5931701660156 + ], + "solvent_production_iterations": [ + 905.04248046875, + 1010.3419799804688, + 998.3934326171875 + ] + }, + { + "ligand_a": "20667", + "ligand_b": "23482", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 1.7746398775442778, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2245153368885821, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -25.117834050558358, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -25.418395361895247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -24.955744056606118, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -26.873633982555255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -27.1027837499765, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -26.839475369160812, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5434635763382104, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7027077232280995, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6512369495691859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5233782950923275, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5950287510542811, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5225749875998444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.03681979449203666, + 0.03379677367796766, + 0.0334912742595201 + ], + "solvent_smallest_mbar_overlaps": [ + 0.050936793687361634, + 0.05027591389505295, + 0.04966174642064186 + ], + "complex_smallest_replica_mixing": [ + 0.0077209797657082, + 0.004602991944764097, + 0.0030959752321981426 + ], + "solvent_smallest_replica_mixing": [ + 0.007660878447395302, + 0.007077856420626896, + 0.008171603677221655 + ], + "complex_equilibration_iterations": [ + 121.0, + 261.0, + 61.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 870.5498046875, + 576.1082153320312, + 671.8944702148438 + ], + "solvent_production_iterations": [ + 1080.70263671875, + 945.7901000976562, + 1128.7447509765625 + ] + }, + { + "ligand_a": "23477", + "ligand_b": "20670", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.9015995122812583, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1001642495995441, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.627631709284728, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.411069444852952, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.53683728023188, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 19.408064741015618, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.49054122646407, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.38173100373366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.12224002456025154, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09223481071972936, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11330293630224665, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.09796000505621723, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11291088361799022, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10696788564465827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13667997509171242, + 0.14050926225715948, + 0.13568505739861547 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12925284170463713, + 0.12727558088594443, + 0.13152365639644778 + ], + "complex_smallest_replica_mixing": [ + 0.13825983313468415, + 0.13221436984687868, + 0.13184245660881175 + ], + "solvent_smallest_replica_mixing": [ + 0.10945399393326592, + 0.10096700796359499, + 0.10111223458038422 + ], + "complex_equilibration_iterations": [ + 321.0, + 301.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 241.0, + 21.0 + ], + "complex_production_iterations": [ + 520.2930908203125, + 826.4598999023438, + 550.8529663085938 + ], + "solvent_production_iterations": [ + 1219.579833984375, + 885.6155395507812, + 1014.1390380859375 + ] + }, + { + "ligand_a": "20669", + "ligand_b": "23466", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.9575502654457146, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7499869942886591, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 12.230204606948373, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.46662804970083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.647806421780924, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 10.412883518452677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.351353564469466, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.707751199170842, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0228320285199919, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46637830074671843, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9549594693001326, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.145973631741537, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9960179404498514, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.994001287636119, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.02678530597348787, + 0.013430638731582057, + 0.02990123149144499 + ], + "solvent_smallest_mbar_overlaps": [ + 0.019921568130883024, + 0.019844830977329767, + 0.025679198701434102 + ], + "complex_smallest_replica_mixing": [ + 0.0030349013657056147, + 0.0, + 0.004171011470281543 + ], + "solvent_smallest_replica_mixing": [ + 0.0020222446916076846, + 0.003429355281207133, + 0.0015166835187057635 + ], + "complex_equilibration_iterations": [ + 681.0, + 1281.0, + 81.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 541.0, + 21.0 + ], + "complex_production_iterations": [ + 634.9054565429688, + 419.386962890625, + 929.1561889648438 + ], + "solvent_production_iterations": [ + 1097.578125, + 736.4783325195312, + 1019.4397583007812 + ] + }, + { + "ligand_a": "23466", + "ligand_b": "23330", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -4.061550677469214, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6980692750785099, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 32.01178750078389, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 33.695761553127035, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 32.63076246800995, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 36.88409412350455, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.88297350520508, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 36.75589592561887, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7430188595164788, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0642238694184765, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8575180216084484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 2.418188078622342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5168156043921048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.346862628576987, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.006790359819363582, + 0.0035052597800002212, + 0.004849237930990723 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0073916863497429635, + 0.007158084282738859, + 0.006179658898177155 + ], + "complex_smallest_replica_mixing": [ + 0.0010111223458038423, + 0.0, + 0.0 + ], + "solvent_smallest_replica_mixing": [ + 0.0010111223458038423, + 0.0005055611729019212, + 0.0010319917440660474 + ], + "complex_equilibration_iterations": [ + 21.0, + 621.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 820.6404418945312, + 465.20263671875, + 616.3856201171875 + ], + "solvent_production_iterations": [ + 1071.9686279296875, + 958.3353881835938, + 909.6710815429688 + ] + }, + { + "ligand_a": "23471", + "ligand_b": "23472", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.9069694312704115, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3339463079595112, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 13.71530084264814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.207206103839688, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.511244103610702, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 15.096958875856199, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.095268215088645, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 14.96243225296492, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.0940558428651534, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5521774691162502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0938034472809495, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.9561152031945951, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.0089957463007886, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1807794385581742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.05924672767835265, + 0.0531422032340068, + 0.039279923984165833 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05016093905771522, + 0.04857156373145444, + 0.04187894718778478 + ], + "complex_smallest_replica_mixing": [ + 0.008871989860583017, + 0.007060333761232349, + 0.008238276299112801 + ], + "solvent_smallest_replica_mixing": [ + 0.007583417593528817, + 0.010111223458038422, + 0.005561172901921132 + ], + "complex_equilibration_iterations": [ + 421.0, + 441.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 702.7362670898438, + 783.4844360351562, + 485.9826965332031 + ], + "solvent_production_iterations": [ + 1081.981689453125, + 1040.24951171875, + 991.2633666992188 + ] + }, + { + "ligand_a": "23483", + "ligand_b": "23479", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.21795135885142258, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5522806141396923, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 61.92472437522848, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 63.05411076686881, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 63.10947217893159, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 62.45203179763969, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 62.59108485119266, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 62.39133659564226, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.3783146728712345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.756526747663957, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2338810614080378, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 1.6524362998122981, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7684127348159755, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.5368754665935311, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.01874017431812436, + 0.019719205444310356, + 0.025352340915320522 + ], + "solvent_smallest_mbar_overlaps": [ + 0.02215161208503855, + 0.0235038208738559, + 0.025038571830105074 + ], + "complex_smallest_replica_mixing": [ + 0.0027808676307007787, + 0.0010427528675703858, + 0.002152852529601722 + ], + "solvent_smallest_replica_mixing": [ + 0.003033367037411527, + 0.0, + 0.004944375772558714 + ], + "complex_equilibration_iterations": [ + 201.0, + 81.0, + 141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 381.0 + ], + "complex_production_iterations": [ + 951.1679077148438, + 794.8436889648438, + 768.458740234375 + ], + "solvent_production_iterations": [ + 826.34228515625, + 914.2001953125, + 522.5298461914062 + ] + }, + { + "ligand_a": "23469", + "ligand_b": "23473", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -0.9135293748674371, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.19447028203209396, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 4.22115896791888, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.681807673622972, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.426792354036921, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 5.302540013022686, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.348282793943382, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.419524313215014, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4295524255603875, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.29306495755348244, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3476942113586654, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.35691121091183786, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3617262372522213, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3583154813201405, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12245505147978272, + 0.11616147888431536, + 0.11684480676489294 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10741817608373899, + 0.1053828976532447, + 0.10230148541880403 + ], + "complex_smallest_replica_mixing": [ + 0.08004231311706629, + 0.07839632277834525, + 0.08732317736670293 + ], + "solvent_smallest_replica_mixing": [ + 0.06951466127401415, + 0.06066734074823053, + 0.053842264914054604 + ], + "complex_equilibration_iterations": [ + 581.0, + 41.0, + 161.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 590.743896484375, + 950.7274169921875, + 752.4898681640625 + ], + "solvent_production_iterations": [ + 1041.6365966796875, + 1040.23291015625, + 1041.4925537109375 + ] + }, + { + "ligand_a": "23482", + "ligand_b": "23486", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -2.8316744904889966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.7479013934314148, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 24.56948912128248, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.349669110623424, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 25.83378697252364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 28.411257467696473, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.427331962638984, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.409379245561087, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5553325675598741, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7069084796068688, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5317829064584916, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6686197813047163, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7331572657654746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5413378112755698, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.018412961235630073, + 0.04391541791067584, + 0.040384298741548794 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05574419048900184, + 0.05007885497512228, + 0.053146027562729584 + ], + "complex_smallest_replica_mixing": [ + 0.0015078407720144752, + 0.005159958720330237, + 0.006176853055916775 + ], + "solvent_smallest_replica_mixing": [ + 0.012133468149646108, + 0.009071117561683599, + 0.008341759352881698 + ], + "complex_equilibration_iterations": [ + 341.0, + 61.0, + 461.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 621.0, + 21.0 + ], + "complex_production_iterations": [ + 667.2047119140625, + 667.4140014648438, + 792.5399169921875 + ], + "solvent_production_iterations": [ + 867.544677734375, + 716.1074829101562, + 1174.3258056640625 + ] + }, + { + "ligand_a": "23482", + "ligand_b": "23479", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 1.740533992842746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.30096900987039327, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 30.52372671268875, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 30.349603517320187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 29.838737016773276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 28.547840719883382, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.386642773514964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 28.55598177485562, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.8249723086019772, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1023529840219575, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9981499981095905, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.8548153413476524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8136498103195247, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7681349662746921, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11476779811392626, + 0.11099617604994369, + 0.12178504752488184 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14036673363787494, + 0.1529753046250407, + 0.1501810986166561 + ], + "complex_smallest_replica_mixing": [ + 0.030500521376433786, + 0.03286147623862487, + 0.0321390937829294 + ], + "solvent_smallest_replica_mixing": [ + 0.05131445904954499, + 0.06622851365015167, + 0.05889787664307381 + ], + "complex_equilibration_iterations": [ + 81.0, + 21.0, + 101.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 852.0663452148438, + 581.098876953125, + 733.61474609375 + ], + "solvent_production_iterations": [ + 857.8018188476562, + 987.8596801757812, + 1014.510498046875 + ] + }, + { + "ligand_a": "23466", + "ligand_b": "23475", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -2.1945398130092393, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.46403914986620737, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 4.604791489510471, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.542643049548432, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.573408253867975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 7.593541033264487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.38680791392855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.32411328476156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.659699892392284, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4556732278648439, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.44294086171588404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6077866045751822, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7590309152886742, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.622570402153199, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.03435126034238519, + 0.03757562431123185, + 0.03930673896009598 + ], + "solvent_smallest_mbar_overlaps": [ + 0.05000240165445112, + 0.05047201038600989, + 0.05062527276467818 + ], + "complex_smallest_replica_mixing": [ + 0.004380475594493116, + 0.006066734074823054, + 0.004843918191603875 + ], + "solvent_smallest_replica_mixing": [ + 0.00884732052578362, + 0.006128702757916241, + 0.008341759352881698 + ], + "complex_equilibration_iterations": [ + 401.0, + 21.0, + 141.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 724.7018432617188, + 889.8521728515625, + 1080.893310546875 + ], + "solvent_production_iterations": [ + 1072.4407958984375, + 985.2583618164062, + 916.2420654296875 + ] + }, + { + "ligand_a": "23480", + "ligand_b": "23479", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": 0.8791688348236022, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10524716889906832, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.279742225946677, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.12627858524555, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.05871023927983, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 17.22757441397859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.254583720449574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 17.345066411573082, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7309195245856049, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7150040660102097, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7219994841835129, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7362037420736723, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.74246963097822, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7404379762252791, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11344918368031753, + 0.11317102428472167, + 0.110592182462331 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12815060771517336, + 0.12313308323519678, + 0.12713528686122416 + ], + "complex_smallest_replica_mixing": [ + 0.03193325661680092, + 0.037917087967644085, + 0.0356301531213192 + ], + "solvent_smallest_replica_mixing": [ + 0.04474216380182002, + 0.041708796764408494, + 0.04474216380182002 + ], + "complex_equilibration_iterations": [ + 261.0, + 21.0, + 301.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 808.3557739257812, + 968.1470947265625, + 795.85986328125 + ], + "solvent_production_iterations": [ + 961.6421508789062, + 912.2615966796875, + 847.1483154296875 + ] + }, + { + "ligand_a": "23466", + "ligand_b": "20670", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -2.2607817073148686, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.5433874274186076, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 6.626446563997479, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.480218752250024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 7.907067779465025, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 9.61205014243209, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.724621501280875, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.459406573944166, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7790497874692989, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7642919073077624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9941868531577178, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.7981836047156723, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1455530872579536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8555512547571185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.018473438551050374, + 0.022663535122829905, + 0.022105726978771664 + ], + "solvent_smallest_mbar_overlaps": [ + 0.027749058861368685, + 0.028809510432122043, + 0.03144759969224251 + ], + "complex_smallest_replica_mixing": [ + 0.0006105006105006105, + 0.0010111223458038423, + 0.0017064846416382253 + ], + "solvent_smallest_replica_mixing": [ + 0.003388946819603754, + 0.005561172901921132, + 0.0030816640986132513 + ], + "complex_equilibration_iterations": [ + 361.0, + 21.0, + 241.0 + ], + "solvent_equilibration_iterations": [ + 81.0, + 21.0, + 701.0 + ], + "complex_production_iterations": [ + 698.1128540039062, + 874.1177978515625, + 778.7478637695312 + ], + "solvent_production_iterations": [ + 1016.1251831054688, + 733.892333984375, + 670.4935913085938 + ] + }, + { + "ligand_a": "23467", + "ligand_b": "23473", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -1.2632307510293805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.28063094470035016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.7206494734197764, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.366377079064876, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.910471493916981, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.6374169243649773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.7585463688919818, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.8118425000565322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5753239096223735, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7424753907353123, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5945642881149354, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5253491647531731, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5818904004908445, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6382076584697386, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.04966294991152543, + 0.055880500716057976, + 0.05276353555331999 + ], + "solvent_smallest_mbar_overlaps": [ + 0.051023172704012916, + 0.05276841619059849, + 0.056472336996017995 + ], + "complex_smallest_replica_mixing": [ + 0.007840772014475271, + 0.011235955056179775, + 0.007454739084132056 + ], + "solvent_smallest_replica_mixing": [ + 0.006066734074823054, + 0.00696594427244582, + 0.008088978766430738 + ], + "complex_equilibration_iterations": [ + 341.0, + 41.0, + 121.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 969.662353515625, + 437.7271728515625, + 665.9777221679688 + ], + "solvent_production_iterations": [ + 943.944580078125, + 1047.543701171875, + 849.3858032226562 + ] + }, + { + "ligand_a": "23467", + "ligand_b": "23476", + "system_group": "jacs_set", + "system_name": "ptp1b", + "ddg": { + "magnitude": -2.6802287872636565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.6006073568594346, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 5.64605726125174, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 6.2826188754323535, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 4.9178903376164795, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 8.008879127483048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.324941828704798, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.553431879903695, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.313255355447939, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.9186265387684249, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2476021093205925, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.6949729879721833, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7904204628448805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7780873468542301, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.032486019462694866, + 0.027239998594295777, + 0.03182145948007484 + ], + "solvent_smallest_mbar_overlaps": [ + 0.04894978172193943, + 0.0454843020731609, + 0.04021581282736687 + ], + "complex_smallest_replica_mixing": [ + 0.004602991944764097, + 0.001763046544428773, + 0.005893909626719057 + ], + "solvent_smallest_replica_mixing": [ + 0.008088978766430738, + 0.008088978766430738, + 0.007330637007077857 + ], + "complex_equilibration_iterations": [ + 261.0, + 581.0, + 981.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 393.830810546875, + 546.47216796875, + 421.8548583984375 + ], + "solvent_production_iterations": [ + 1003.1298828125, + 1112.682373046875, + 1024.9190673828125 + ] + }, + { + "ligand_a": "6a", + "ligand_b": "6b", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.3583579516277928, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.05288759730369121, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.4234437917676392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.4714788028684915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.384947689630133, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 3.1085040256169005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.0149528239396948, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.081339579826291, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.14037181336838656, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.19649135477949858, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12393425120190857, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1149847509108113, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11756848567433618, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10529737121562084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1628493108510785, + 0.1637851695810405, + 0.16241590146345455 + ], + "solvent_smallest_mbar_overlaps": [ + 0.164065899769589, + 0.1638422921503554, + 0.16274431004469023 + ], + "complex_smallest_replica_mixing": [ + 0.17246642246642246, + 0.17084006462035542, + 0.16156840934371525 + ], + "solvent_smallest_replica_mixing": [ + 0.15694935217903416, + 0.16279069767441862, + 0.1615267947421638 + ], + "complex_equilibration_iterations": [ + 361.0, + 761.0, + 201.0 + ], + "solvent_equilibration_iterations": [ + 301.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 630.2843627929688, + 337.1731262207031, + 888.5686645507812 + ], + "solvent_production_iterations": [ + 949.9257202148438, + 932.23779296875, + 1177.1622314453125 + ] + }, + { + "ligand_a": "1a", + "ligand_b": "1c", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": -1.804974780695513, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08489636258135895, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.8318262896456456, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.8030266585811576, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.9956154509541726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -1.0666908707786242, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.074554104695858, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.074299081619956, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.04153805680186957, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.050777639628126696, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.029116963601846315, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.042836994526521746, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.046917945770649505, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.04178434283294031, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10570080467425236, + 0.10557892131971838, + 0.10615899531569895 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0929564560254589, + 0.09259989575959197, + 0.09255917657512899 + ], + "complex_smallest_replica_mixing": [ + 0.10899873257287707, + 0.08739837398373984, + 0.1092880978865406 + ], + "solvent_smallest_replica_mixing": [ + 0.09700722394220847, + 0.08810010214504596, + 0.0910010111223458 + ], + "complex_equilibration_iterations": [ + 421.0, + 1261.0, + 201.0 + ], + "solvent_equilibration_iterations": [ + 61.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 475.8038024902344, + 283.6731872558594, + 792.28564453125 + ], + "solvent_production_iterations": [ + 994.6383666992188, + 835.9556274414062, + 1034.644287109375 + ] + }, + { + "ligand_a": "6b", + "ligand_b": "1b", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 1.3830447499671612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11873402843082698, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -3.1065173128875387, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.9036156813420497, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.8268861648920653, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -4.322346962426747, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.316372546046975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -4.347433900549415, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.22543594285288368, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12196830918734246, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1524697547756474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10294181468629165, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1133223239530005, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12307616474787615, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10409776932775575, + 0.10812994848513179, + 0.10756574184646193 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10362021534189865, + 0.10239816850706678, + 0.10264845559688165 + ], + "complex_smallest_replica_mixing": [ + 0.08935361216730038, + 0.08415841584158416, + 0.09546165884194054 + ], + "solvent_smallest_replica_mixing": [ + 0.09327603640040445, + 0.09158926728586171, + 0.09024266936299292 + ], + "complex_equilibration_iterations": [ + 421.0, + 181.0, + 721.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 243.01824951171875, + 733.9483642578125, + 463.4070739746094 + ], + "solvent_production_iterations": [ + 1076.525390625, + 992.87548828125, + 867.6729736328125 + ] + }, + { + "ligand_a": "6b", + "ligand_b": "7a", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.9061156997164326, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.21712915780280032, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 3.5806244055525784, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.0610410993831927, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 3.3109152335647725, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 2.398649819457705, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.4732083166923444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 2.3623755032011964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.14463581618931923, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.12269598262247726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11918040377545229, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10500151590888696, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1037515880331819, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09977387679508065, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15823432934766757, + 0.15763328811722263, + 0.1572621273082801 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16687124351055485, + 0.16801268451139895, + 0.16706729880809787 + ], + "complex_smallest_replica_mixing": [ + 0.15494938132733407, + 0.15020026702269693, + 0.15233949945593037 + ], + "solvent_smallest_replica_mixing": [ + 0.14888776541961576, + 0.16342756183745583, + 0.17214357937310415 + ], + "complex_equilibration_iterations": [ + 221.0, + 501.0, + 161.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 301.0, + 21.0 + ], + "complex_production_iterations": [ + 582.2369995117188, + 761.0690307617188, + 779.140380859375 + ], + "solvent_production_iterations": [ + 976.2025756835938, + 1102.8170166015625, + 1118.8861083984375 + ] + }, + { + "ligand_a": "6e", + "ligand_b": "1b", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.8750242860561108, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.06897178004438392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.5442631831929299, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.709449898617569, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.6547440183989275, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.508608846192582, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.5195184997617037, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.505402612423474, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.030907304895151408, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02949576213523763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.026522712400365897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.025056326648812598, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.026448955202392325, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02519085948739143, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1064665470267977, + 0.10582813837462514, + 0.10746924877444684 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10599377638896844, + 0.10601645689811802, + 0.10562645535616863 + ], + "complex_smallest_replica_mixing": [ + 0.11107986501687289, + 0.10754583921015515, + 0.10939431396786156 + ], + "solvent_smallest_replica_mixing": [ + 0.10768452982810921, + 0.10439838220424671, + 0.10732714138286893 + ], + "complex_equilibration_iterations": [ + 221.0, + 581.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 61.0 + ], + "complex_production_iterations": [ + 747.3931274414062, + 732.4906616210938, + 911.6311645507812 + ], + "solvent_production_iterations": [ + 1193.442138671875, + 1018.2079467773438, + 1100.9105224609375 + ] + }, + { + "ligand_a": "6a", + "ligand_b": "6e", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.8788011415440993, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08800198342868952, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.4160264107877304, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.49620080573436576, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.40395113519958536, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.4164847380240712, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.3586758033819881, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.5450645315045569, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4515458520907577, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32686803066574255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.46346953129386487, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2859861931319749, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32731755317166267, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2936391711317279, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.23035734607741576, + 0.23132545598747398, + 0.23179882052486506 + ], + "solvent_smallest_mbar_overlaps": [ + 0.2330790795217523, + 0.2319104241159624, + 0.23285795822668923 + ], + "complex_smallest_replica_mixing": [ + 0.19169835234474017, + 0.20023837902264602, + 0.1827073552425665 + ], + "solvent_smallest_replica_mixing": [ + 0.19009100101112233, + 0.19969666329625885, + 0.18882709807886755 + ], + "complex_equilibration_iterations": [ + 421.0, + 321.0, + 721.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 452.4108581542969, + 781.1145629882812, + 435.33685302734375 + ], + "solvent_production_iterations": [ + 1141.109619140625, + 858.5193481445312, + 1069.81982421875 + ] + }, + { + "ligand_a": "3a", + "ligand_b": "5", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 2.4662287813893364, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.047559827457756235, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.08691999223190724, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11406357038724885, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1681806621421825, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.301752928221772, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.3440183068078904, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.383750884377009, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.06818245708758923, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05229697095142919, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05041513077445548, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.08324897393401698, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08933537967209845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08851527079671635, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09651313555162043, + 0.09874015509964512, + 0.09467321777612588 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10261432755412908, + 0.10235201635747822, + 0.10373235655370938 + ], + "complex_smallest_replica_mixing": [ + 0.09153713298791019, + 0.09932920536635707, + 0.09833091436865021 + ], + "solvent_smallest_replica_mixing": [ + 0.10262891809908999, + 0.10717896865520728, + 0.10291113381001021 + ], + "complex_equilibration_iterations": [ + 841.0, + 61.0, + 621.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 406.1423645019531, + 701.72607421875, + 605.3177490234375 + ], + "solvent_production_iterations": [ + 958.2119140625, + 951.22607421875, + 958.3917236328125 + ] + }, + { + "ligand_a": "1a", + "ligand_b": "5", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 1.0751547409264788, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1336454139554625, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.346650082421897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2370327428660126, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5583961715918074, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.6998684973492888, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.6827075743232898, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.700809154227141, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.020386635115860634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.018067484314430445, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.013289924102665142, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.02478968965636558, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.031902076946818514, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.024845285600156773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09798793263334271, + 0.09875603110457905, + 0.09663043514603867 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10879656407419269, + 0.10923951429529727, + 0.10907061763255912 + ], + "complex_smallest_replica_mixing": [ + 0.09168081494057725, + 0.09982935153583618, + 0.09610630407911001 + ], + "solvent_smallest_replica_mixing": [ + 0.1064206268958544, + 0.11466821885913853, + 0.10591506572295248 + ], + "complex_equilibration_iterations": [ + 821.0, + 241.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 281.0, + 21.0 + ], + "complex_production_iterations": [ + 512.8822631835938, + 709.30712890625, + 782.73095703125 + ], + "solvent_production_iterations": [ + 963.1671142578125, + 604.341796875, + 1053.8104248046875 + ] + }, + { + "ligand_a": "3a", + "ligand_b": "3b", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": -0.4008957475000887, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.12288698814837234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -2.4993856323390844, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.5787481401553682, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.293091188974549, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -2.025247105891936, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.085487403508937, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -2.057803209567863, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.14878304974847778, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1231893447086611, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1776081782236171, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.08225333858918185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08060612767049077, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07853553893992574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09171751585983032, + 0.09145763121192946, + 0.08852761687180304 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0966388706217152, + 0.09863549459950144, + 0.09738378308760398 + ], + "complex_smallest_replica_mixing": [ + 0.07704160246533127, + 0.07801161103047896, + 0.07009345794392523 + ], + "solvent_smallest_replica_mixing": [ + 0.09403437815975733, + 0.0955510616784631, + 0.09403437815975733 + ], + "complex_equilibration_iterations": [ + 701.0, + 621.0, + 501.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 554.9017944335938, + 737.753173828125, + 536.0149536132812 + ], + "solvent_production_iterations": [ + 908.0759887695312, + 869.4724731445312, + 996.2584228515625 + ] + }, + { + "ligand_a": "1d", + "ligand_b": "1b", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.832497409377864, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1795246313074362, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.0499267981034346, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8990480920092128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.628513321090127, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.00929460358556438, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08561869667418506, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.014917317190567303, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.18562051553841175, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17342226755184773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.18551959496490159, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.14396178551111558, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14319759350233496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.15388102083415348, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.18752656153601896, + 0.1890772862614219, + 0.19122118134346622 + ], + "solvent_smallest_mbar_overlaps": [ + 0.18959339930272398, + 0.19017174173498747, + 0.19061610736931964 + ], + "complex_smallest_replica_mixing": [ + 0.20270270270270271, + 0.19860064585575887, + 0.19567062818336162 + ], + "solvent_smallest_replica_mixing": [ + 0.19817997977755308, + 0.18250758341759352, + 0.2007150153217569 + ], + "complex_equilibration_iterations": [ + 741.0, + 141.0, + 821.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 41.0 + ], + "complex_production_iterations": [ + 544.0330810546875, + 702.762939453125, + 555.4628295898438 + ], + "solvent_production_iterations": [ + 1024.25439453125, + 977.563232421875, + 918.0279541015625 + ] + }, + { + "ligand_a": "1b", + "ligand_b": "1a", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 1.3865389100034848, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1045864326367883, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 1.3938205679695308, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.3036521556572198, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1540445918168103, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.12205698473143016, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.13121689680866838, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.05482553302679484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.016458404819061564, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02067584148017129, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02549269438736095, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.02412610888353879, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.02679717806960994, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.023748509700412628, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09615161227063375, + 0.09610176172422308, + 0.09776313521724248 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08987922121534563, + 0.09000766670088155, + 0.08979036805711162 + ], + "complex_smallest_replica_mixing": [ + 0.09301606922126082, + 0.10160680529300567, + 0.09020618556701031 + ], + "solvent_smallest_replica_mixing": [ + 0.0884732052578362, + 0.09529828109201213, + 0.08164812942366026 + ], + "complex_equilibration_iterations": [ + 381.0, + 941.0, + 641.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 755.398193359375, + 516.5420532226562, + 501.230224609375 + ], + "solvent_production_iterations": [ + 1022.3193359375, + 790.26806640625, + 862.0511474609375 + ] + }, + { + "ligand_a": "1a", + "ligand_b": "3b", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": -1.740277210698762, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09172716494143983, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -1.5224951362154926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.6936547147067784, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -1.7335724962389734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.09357810117750949, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08249592819829676, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09503525555923621, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.21752350142382923, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21204189724454295, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23156758015960544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.19658756760140628, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20239012247025057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2080714511670028, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1469049481707783, + 0.1489074173232833, + 0.14564346142167708 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1648894353543218, + 0.1645719852931955, + 0.16464073002269217 + ], + "complex_smallest_replica_mixing": [ + 0.09378596087456847, + 0.10856453558504221, + 0.09363411619283066 + ], + "solvent_smallest_replica_mixing": [ + 0.11172901921132457, + 0.11703741152679474, + 0.11571582346609258 + ], + "complex_equilibration_iterations": [ + 261.0, + 341.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 141.0 + ], + "complex_production_iterations": [ + 774.7408447265625, + 761.8473510742188, + 696.382080078125 + ], + "solvent_production_iterations": [ + 1059.94677734375, + 982.4703979492188, + 911.120849609375 + ] + }, + { + "ligand_a": "1d", + "ligand_b": "1c", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.3872353884533205, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1183967190548796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.5782001876287313, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36254545914033387, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6282277535548828, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 0.14490401610793066, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.0990707648964561, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1632924539595996, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.09948633296066911, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08872244347766428, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07968453789203282, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.055274199600632234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.05248117068897637, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.06025831407288779, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.14237927815394003, + 0.1430427779521157, + 0.1419247456208191 + ], + "solvent_smallest_mbar_overlaps": [ + 0.14098518679103847, + 0.14139770534351148, + 0.14105766178839207 + ], + "complex_smallest_replica_mixing": [ + 0.14255014326647564, + 0.1417995444191344, + 0.14221824686940965 + ], + "solvent_smallest_replica_mixing": [ + 0.14938712972420837, + 0.15015166835187058, + 0.15091001011122346 + ], + "complex_equilibration_iterations": [ + 1301.0, + 1121.0, + 881.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 307.9070739746094, + 360.9535827636719, + 419.10858154296875 + ], + "solvent_production_iterations": [ + 1006.92333984375, + 1088.1983642578125, + 830.5681762695312 + ] + }, + { + "ligand_a": "6e", + "ligand_b": "7a", + "system_group": "jacs_set", + "system_name": "thrombin", + "ddg": { + "magnitude": 0.2611874406711827, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20862380996741547, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 5.201597611590597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.47348652018302, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.683731828908087, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 5.229257174102033, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.249161256704229, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 5.096835207861894, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3375789662642947, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.27028437291746277, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.39615997367342426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2523581330881614, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.24741975002542793, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26197783534243835, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.15324297356135336, + 0.15184504511467406, + 0.15943815781559798 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16539616071730778, + 0.15729088875120034, + 0.15990455026895012 + ], + "complex_smallest_replica_mixing": [ + 0.08964365256124722, + 0.09531416400425985, + 0.09265442404006678 + ], + "solvent_smallest_replica_mixing": [ + 0.10878447395301327, + 0.09858442871587463, + 0.09782608695652174 + ], + "complex_equilibration_iterations": [ + 1101.0, + 121.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 443.85101318359375, + 869.7951049804688, + 307.9185485839844 + ], + "solvent_production_iterations": [ + 952.6334228515625, + 1086.376708984375, + 859.3194580078125 + ] + }, + { + "ligand_a": "ejm_49", + "ligand_b": "ejm_50", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -1.2314629896277438, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.2225119317479404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -44.54827394498685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -44.37229739787045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -44.05750883486726, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -43.090765979664525, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -43.20798926072403, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -42.98493596845278, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.021250117168551, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.1090785436409807, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 1.2344981405795918, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5165170068612444, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.526661914116484, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5741317459070703, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.04559188720095, + 0.04862583879317075, + 0.05320883833202612 + ], + "solvent_smallest_mbar_overlaps": [ + 0.08555324157916827, + 0.08065296344520596, + 0.07888627493935405 + ], + "complex_smallest_replica_mixing": [ + 0.006008010680907877, + 0.01002004008016032, + 0.012177650429799427 + ], + "solvent_smallest_replica_mixing": [ + 0.0186414708886619, + 0.019716885743174924, + 0.02160168598524763 + ], + "complex_equilibration_iterations": [ + 501.0, + 1001.0, + 1301.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 101.0 + ], + "complex_production_iterations": [ + 647.2763061523438, + 565.4857788085938, + 298.54510498046875 + ], + "solvent_production_iterations": [ + 1147.970947265625, + 1102.0885009765625, + 961.1262817382812 + ] + }, + { + "ligand_a": "ejm_42", + "ligand_b": "ejm_54", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -0.8381847027515565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.445981952083197, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -7.84214884046111, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.930565775509371, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.817584786636921, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -7.3795805854344305, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.431767549833824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.264397159084478, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.35206089519562733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.30084998882445274, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35476829303820756, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.23132678933887094, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21865997616523825, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21841722229396532, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17210864771683562, + 0.17070242967894161, + 0.17441961019552774 + ], + "solvent_smallest_mbar_overlaps": [ + 0.18929526281646294, + 0.18606576942909503, + 0.18443526836084512 + ], + "complex_smallest_replica_mixing": [ + 0.10456553755522828, + 0.1067318757192175, + 0.11435726210350584 + ], + "solvent_smallest_replica_mixing": [ + 0.128159757330637, + 0.1327098078867543, + 0.13675429726996965 + ], + "complex_equilibration_iterations": [ + 641.0, + 261.0, + 801.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 603.3486938476562, + 712.3010864257812, + 568.5873413085938 + ], + "solvent_production_iterations": [ + 940.994873046875, + 984.243896484375, + 1042.49560546875 + ] + }, + { + "ligand_a": "jmc_30", + "ligand_b": "ejm_46", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 1.5575269740809397, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1318638896994384, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 27.20387334927654, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.958868079994144, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 26.903944282977154, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 25.439551842550966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 25.487643270075022, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 25.466909677379025, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.14213295833673717, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23807497331316502, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1457548287630656, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.1365126848996563, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11266921365695065, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11812240153542915, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13705170766262742, + 0.14228121961578796, + 0.13382338945527342 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12842472566316673, + 0.12737537642418637, + 0.1297844897351945 + ], + "complex_smallest_replica_mixing": [ + 0.0963020030816641, + 0.11454849498327759, + 0.10963581183611533 + ], + "solvent_smallest_replica_mixing": [ + 0.10265577119509704, + 0.10995955510616785, + 0.10364004044489383 + ], + "complex_equilibration_iterations": [ + 701.0, + 1401.0, + 681.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 544.77490234375, + 243.19473266601562, + 562.9357299804688 + ], + "solvent_production_iterations": [ + 795.3436279296875, + 1204.960205078125, + 1077.541748046875 + ] + }, + { + "ligand_a": "ejm_43", + "ligand_b": "ejm_42", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -2.28222643972458, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.06408124135454814, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 9.180437022183826, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.298727418400217, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.157225385654186, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 11.477743919541691, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.488748928410471, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.516576297459805, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.292720332079926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25713810019020605, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.32709213139383053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.09070203277867349, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08029097216055027, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09875695651494122, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09549134713605302, + 0.09663606590053907, + 0.09897919000956018 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10653992107182528, + 0.10483592340683742, + 0.10591981940265703 + ], + "complex_smallest_replica_mixing": [ + 0.0788009888751545, + 0.07133058984910837, + 0.07093425605536333 + ], + "solvent_smallest_replica_mixing": [ + 0.10540950455005056, + 0.10540950455005056, + 0.0980788675429727 + ], + "complex_equilibration_iterations": [ + 381.0, + 541.0, + 1421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 486.4353942871094, + 548.5380249023438, + 321.4534912109375 + ], + "solvent_production_iterations": [ + 1019.5287475585938, + 1257.7684326171875, + 797.8035278320312 + ] + }, + { + "ligand_a": "jmc_23", + "ligand_b": "ejm_31", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 1.1166504034872506, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.20913365422036467, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 0.7974723005580859, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.977962393059565, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.479300518104578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -0.3176261302678216, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.40188658842933045, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -0.37570328004237075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.29313151501138845, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.33716081703247763, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3063927302615907, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2348129568840866, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23983627833101467, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21231104640707624, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13179293853146357, + 0.12803241822164196, + 0.13176041590734366 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12806384637906154, + 0.13446559062409524, + 0.13125596054781283 + ], + "complex_smallest_replica_mixing": [ + 0.07264957264957266, + 0.07387312186978297, + 0.06029619181946404 + ], + "solvent_smallest_replica_mixing": [ + 0.08569261880687563, + 0.07962588473205258, + 0.07482305358948432 + ], + "complex_equilibration_iterations": [ + 361.0, + 801.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 704.9380493164062, + 497.6842346191406, + 657.5199584960938 + ], + "solvent_production_iterations": [ + 922.9230346679688, + 882.35498046875, + 983.498779296875 + ] + }, + { + "ligand_a": "jmc_23", + "ligand_b": "jmc_28", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 1.0141888304461872, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.038728523379177426, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 22.82298136592734, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.809646510561464, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 22.825764520142233, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 21.82571362168137, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.751901439443678, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 21.83821084416743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.18846999603225406, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17779099556676106, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.13462791703519048, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10363551723381258, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09739343735323357, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09593623608736358, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13976569268018463, + 0.1438199787982043, + 0.1396750747045195 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1484181289304868, + 0.14711805103323977, + 0.1461518455609523 + ], + "complex_smallest_replica_mixing": [ + 0.12440381558028617, + 0.12316421895861149, + 0.11399276236429433 + ], + "solvent_smallest_replica_mixing": [ + 0.13549039433771487, + 0.12992922143579372, + 0.15546006066734075 + ], + "complex_equilibration_iterations": [ + 741.0, + 501.0, + 341.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 389.1626892089844, + 430.8587341308594, + 668.6535034179688 + ], + "solvent_production_iterations": [ + 1038.821533203125, + 1020.5620727539062, + 1144.190673828125 + ] + }, + { + "ligand_a": "ejm_31", + "ligand_b": "ejm_48", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 1.6128121747822064, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.3336005730738722, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -10.181385222048982, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.607299663546225, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -9.421333040794412, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -11.258113315892752, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -11.334346272228384, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -11.455994862615102, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.7569322522548153, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4568475314050084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7022675172351781, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3730511339579467, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3381439086255216, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3683289294276322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.09742555995123016, + 0.08545035779114905, + 0.07968039711694261 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10895420692043525, + 0.11019501512156142, + 0.10871914028414936 + ], + "complex_smallest_replica_mixing": [ + 0.03419452887537994, + 0.02175697865353038, + 0.02177068214804064 + ], + "solvent_smallest_replica_mixing": [ + 0.05434782608695652, + 0.054853387259858444, + 0.05434782608695652 + ], + "complex_equilibration_iterations": [ + 1341.0, + 781.0, + 621.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 304.8242492675781, + 504.4893798828125, + 479.91387939453125 + ], + "solvent_production_iterations": [ + 1063.9483642578125, + 1012.5892333984375, + 985.2306518554688 + ] + }, + { + "ligand_a": "ejm_50", + "ligand_b": "ejm_42", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 0.2558613786926358, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08228163360617857, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -18.697307208689626, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.530642872636058, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.51709508088657, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -18.835849525007024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.84735782587786, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -18.829421947405276, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.3797641970875312, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2984114279797977, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.36561091565441595, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.22435993715434457, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21807533877953075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21113294765613944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13321580198852917, + 0.12830844247066403, + 0.12693159926873998 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13998514299829695, + 0.14248629967079932, + 0.1458385694209847 + ], + "complex_smallest_replica_mixing": [ + 0.09972677595628415, + 0.09655396618985695, + 0.09744990892531877 + ], + "solvent_smallest_replica_mixing": [ + 0.10591506572295248, + 0.11071789686552073, + 0.10616784630940344 + ], + "complex_equilibration_iterations": [ + 901.0, + 461.0, + 901.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 337.9324951171875, + 620.2203369140625, + 405.8089904785156 + ], + "solvent_production_iterations": [ + 1048.70361328125, + 1142.079833984375, + 1073.96923828125 + ] + }, + { + "ligand_a": "jmc_28", + "ligand_b": "jmc_30", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -1.9270951782425723, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09418527116839263, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -14.578644961307855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.469247025811837, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -14.356700377496733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -12.575786381433959, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.514359062443168, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.533161386011578, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.10898143132724075, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.11555391068779279, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08216685227257294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.07610163407380842, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08249947911667169, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07393567788192648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.13937795545340168, + 0.14088798963459526, + 0.13936150007725914 + ], + "solvent_smallest_mbar_overlaps": [ + 0.13559326486290108, + 0.134390698116779, + 0.1341840604869449 + ], + "complex_smallest_replica_mixing": [ + 0.13934426229508196, + 0.14084507042253522, + 0.13498098859315588 + ], + "solvent_smallest_replica_mixing": [ + 0.13144590495449948, + 0.12664307381193124, + 0.14206268958543983 + ], + "complex_equilibration_iterations": [ + 901.0, + 721.0, + 421.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 507.85919189453125, + 480.1844177246094, + 829.504150390625 + ], + "solvent_production_iterations": [ + 1109.5224609375, + 976.2637329101562, + 1132.254638671875 + ] + }, + { + "ligand_a": "ejm_31", + "ligand_b": "ejm_42", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 0.9174987194979245, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.08698262642547995, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -12.12468472019776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.28272197841773, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -12.230596918368981, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -13.20665788134105, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -13.070109341082496, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -13.113732553054694, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.1954767818436057, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20032953366383863, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.14155636603495533, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.09112671811643328, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09428529547904546, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09267713745481204, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10345881010894502, + 0.10335160088466783, + 0.1060353508413017 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10320583547241316, + 0.1051895270610114, + 0.10250241079750333 + ], + "complex_smallest_replica_mixing": [ + 0.0888529886914378, + 0.09260731319554849, + 0.10220500595947557 + ], + "solvent_smallest_replica_mixing": [ + 0.10414560161779575, + 0.10061287027579162, + 0.09706774519716886 + ], + "complex_equilibration_iterations": [ + 761.0, + 741.0, + 321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 592.1178588867188, + 443.1177673339844, + 988.7769165039062 + ], + "solvent_production_iterations": [ + 908.643798828125, + 927.7857055664062, + 890.7572631835938 + ] + }, + { + "ligand_a": "ejm_47", + "ligand_b": "ejm_50", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -1.235590887474622, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.32192608571409026, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -46.660483117633966, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -47.36742755771669, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -47.14616031308907, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -45.97136734286344, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -45.65824472608912, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -45.837686257063304, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.45164960879940524, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5907018865481327, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5348390979076824, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.32944591155934255, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.35501429812205504, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.39145775780790215, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11215234555431444, + 0.08880745867216072, + 0.09350248533400127 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1206128264550613, + 0.12137589591630506, + 0.11954066961213072 + ], + "complex_smallest_replica_mixing": [ + 0.0407911001236094, + 0.03213802435723951, + 0.02471116816431322 + ], + "solvent_smallest_replica_mixing": [ + 0.052072800808897875, + 0.05643513789581205, + 0.05131445904954499 + ], + "complex_equilibration_iterations": [ + 381.0, + 521.0, + 441.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 937.7071533203125, + 608.8786010742188, + 680.7527465820312 + ], + "solvent_production_iterations": [ + 1323.60595703125, + 1083.6995849609375, + 996.13671875 + ] + }, + { + "ligand_a": "ejm_49", + "ligand_b": "ejm_31", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -1.1519193228485562, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.12460390475845975, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 18.346460502002582, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.406416049610396, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 18.351129125761027, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 19.65185924876241, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.54945759896619, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 19.358446798191068, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6501405771101185, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.7219723972071733, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6965708531576504, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.437019541068139, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3608675130246409, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3714194361603074, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.06167951449019553, + 0.06683931658042394, + 0.061214616423350666 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1081170498184314, + 0.1145946115041732, + 0.11347207300743847 + ], + "complex_smallest_replica_mixing": [ + 0.008215962441314555, + 0.015442404006677797, + 0.008023106546854942 + ], + "solvent_smallest_replica_mixing": [ + 0.039492242595204514, + 0.04341164453524004, + 0.041456016177957536 + ], + "complex_equilibration_iterations": [ + 721.0, + 801.0, + 441.0 + ], + "solvent_equilibration_iterations": [ + 581.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 697.322265625, + 451.8617858886719, + 672.8805541992188 + ], + "solvent_production_iterations": [ + 777.5802001953125, + 1078.650146484375, + 1070.8125 + ] + }, + { + "ligand_a": "ejm_50", + "ligand_b": "ejm_55", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -0.7807042865887439, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09083198218149947, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -44.19260217486392, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -44.20178665665738, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -44.00692225252303, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -43.33355701289004, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -43.363960846210986, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -43.361680365177065, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.4399767297602912, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4356633247063818, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.38509028447499855, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.31392119206655084, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.374829733138833, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3734851974966916, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.17542662845645104, + 0.17122049663193772, + 0.16843091747969402 + ], + "solvent_smallest_mbar_overlaps": [ + 0.1773011271398786, + 0.17910237139828342, + 0.1782923843448087 + ], + "complex_smallest_replica_mixing": [ + 0.10988296488946683, + 0.10644418872266974, + 0.10290482076637825 + ], + "solvent_smallest_replica_mixing": [ + 0.11526794742163801, + 0.11867905056759546, + 0.1172901921132457 + ], + "complex_equilibration_iterations": [ + 461.0, + 261.0, + 381.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 61.0, + 21.0 + ], + "complex_production_iterations": [ + 658.7010498046875, + 736.4591674804688, + 847.51708984375 + ], + "solvent_production_iterations": [ + 1207.310546875, + 1017.2057495117188, + 964.6557006835938 + ] + }, + { + "ligand_a": "ejm_31", + "ligand_b": "ejm_45", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 0.7113319540733816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.11422176406375156, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 12.268775058448188, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 12.503443783484157, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 12.419539208551658, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 11.678010632608396, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.616506027056564, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 11.763245528598889, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5681509155181024, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5251623673620945, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.43067491986131123, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3322094553065597, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3301997680752691, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.308224467575083, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.1118523553858282, + 0.10052285133492964, + 0.10772648652361257 + ], + "solvent_smallest_mbar_overlaps": [ + 0.135225582332993, + 0.13787152718229564, + 0.14011052803715174 + ], + "complex_smallest_replica_mixing": [ + 0.037979966611018365, + 0.041255289139633285, + 0.03317811408614668 + ], + "solvent_smallest_replica_mixing": [ + 0.06435137895812053, + 0.06167846309403438, + 0.06370070778564206 + ], + "complex_equilibration_iterations": [ + 801.0, + 581.0, + 281.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 564.2841796875, + 513.3699340820312, + 843.9695434570312 + ], + "solvent_production_iterations": [ + 897.2307739257812, + 885.336181640625, + 1117.732177734375 + ] + }, + { + "ligand_a": "ejm_31", + "ligand_b": "ejm_44", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 3.721363467838394, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.31761633100780573, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -33.99081450020865, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -33.80440434760964, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -34.479452847097775, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -37.85125994353815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -37.62438952708571, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -37.96311262780738, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.5681422965079687, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.8245557345609885, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6381917825855234, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.3140403503670369, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3988975285988788, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3331748002644594, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.038144628182759, + 0.03866302147817831, + 0.047375252460260135 + ], + "solvent_smallest_mbar_overlaps": [ + 0.0850431772063248, + 0.08728064640491183, + 0.08667661589757683 + ], + "complex_smallest_replica_mixing": [ + 0.007020757020757021, + 0.005722460658082976, + 0.004008016032064128 + ], + "solvent_smallest_replica_mixing": [ + 0.034125379170879676, + 0.03260869565217391, + 0.037917087967644085 + ], + "complex_equilibration_iterations": [ + 361.0, + 601.0, + 1001.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 741.3094482421875, + 562.8989868164062, + 377.1871643066406 + ], + "solvent_production_iterations": [ + 1098.9501953125, + 845.2227783203125, + 1033.4268798828125 + ] + }, + { + "ligand_a": "ejm_55", + "ligand_b": "ejm_54", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -0.11355796180482969, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1577284297589342, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 24.409932508239745, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.478198887910796, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.156169087104693, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 24.527862594779467, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.50092221018944, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 24.35618956370081, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.23532982156202653, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2704140580408569, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.30630738154373427, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.17838312563892897, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17310177644273023, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.21539744797190652, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.16169373426478192, + 0.15626406980952615, + 0.16599686362970792 + ], + "solvent_smallest_mbar_overlaps": [ + 0.16959810790441018, + 0.168028475022769, + 0.16721649775780387 + ], + "complex_smallest_replica_mixing": [ + 0.0957972805933251, + 0.10776487663280115, + 0.096262341325811 + ], + "solvent_smallest_replica_mixing": [ + 0.1205311542390194, + 0.1356691253951528, + 0.11783107403545359 + ], + "complex_equilibration_iterations": [ + 381.0, + 621.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 41.0, + 101.0, + 81.0 + ], + "complex_production_iterations": [ + 685.2325439453125, + 506.6930847167969, + 422.1664123535156 + ], + "solvent_production_iterations": [ + 984.4661254882812, + 1100.9144287109375, + 715.83740234375 + ] + }, + { + "ligand_a": "ejm_47", + "ligand_b": "ejm_31", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -1.0621281472273036, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.16010963341852366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 15.921380619165568, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.619956991613503, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 15.973487930744685, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 16.860724301268448, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.891158368607858, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 16.949327313329366, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.6793997539470628, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.351241254006362, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.41907249547340375, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2896630975605612, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2654267916396714, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.22929222703829158, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.10385972789432407, + 0.0993455385397496, + 0.10995170571787444 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10840985574285474, + 0.11051799532191474, + 0.10937847822035628 + ], + "complex_smallest_replica_mixing": [ + 0.03442879499217527, + 0.03148710166919575, + 0.031473533619456366 + ], + "solvent_smallest_replica_mixing": [ + 0.07875457875457875, + 0.07937310414560161, + 0.06976744186046512 + ], + "complex_equilibration_iterations": [ + 721.0, + 681.0, + 601.0 + ], + "solvent_equilibration_iterations": [ + 361.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 306.76739501953125, + 909.4190063476562, + 559.3953247070312 + ], + "solvent_production_iterations": [ + 725.0963134765625, + 839.6515502929688, + 1195.0416259765625 + ] + }, + { + "ligand_a": "ejm_50", + "ligand_b": "ejm_48", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 1.4668231629571196, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.321058882957443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 52.5535764259891, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 52.69420297379124, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 53.28723692282816, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 51.42840458123743, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 51.386328162530425, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 51.31981408996929, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 1.1859904942235053, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.6234843671585066, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.835100629087623, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.5827113598250443, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.5013348593130473, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4651338201146647, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.07363543952666214, + 0.07721233798272867, + 0.06952369058543628 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10856473946479743, + 0.10508597412939033, + 0.10653595278253651 + ], + "complex_smallest_replica_mixing": [ + 0.022964509394572025, + 0.023247496423462088, + 0.014492753623188406 + ], + "solvent_smallest_replica_mixing": [ + 0.03387259858442872, + 0.02400408580183861, + 0.03210313447927199 + ], + "complex_equilibration_iterations": [ + 1041.0, + 601.0, + 481.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 41.0, + 21.0 + ], + "complex_production_iterations": [ + 212.45318603515625, + 739.1630859375, + 607.3405151367188 + ], + "solvent_production_iterations": [ + 854.8804931640625, + 935.3646850585938, + 1045.4537353515625 + ] + }, + { + "ligand_a": "jmc_23", + "ligand_b": "jmc_27", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -0.33741168151555634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.06284519993231634, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 9.825872220989151, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.910126157102404, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.880206350665187, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 10.135572058819644, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.244660091168434, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 10.248207623315333, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.398401893883127, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.4001169969348711, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.3339620332895439, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.2570837178721574, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.23747000815911168, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.26722293288508675, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.2222513813890482, + 0.22106501825695948, + 0.22219090935641733 + ], + "solvent_smallest_mbar_overlaps": [ + 0.22303648092419798, + 0.22282631477338938, + 0.2240681056682182 + ], + "complex_smallest_replica_mixing": [ + 0.19274028629856851, + 0.1937669376693767, + 0.195139911634757 + ], + "solvent_smallest_replica_mixing": [ + 0.1999494438827098, + 0.20500505561172902, + 0.20171890798786654 + ], + "complex_equilibration_iterations": [ + 1021.0, + 1261.0, + 641.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 380.2946472167969, + 363.2334289550781, + 523.5918579101562 + ], + "solvent_production_iterations": [ + 982.637451171875, + 1084.6923828125, + 890.0064086914062 + ] + }, + { + "ligand_a": "ejm_31", + "ligand_b": "ejm_46", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -0.4692199360871747, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.1557213078331979, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -28.798755177522825, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -29.112138468274896, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -28.878718758714403, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -28.396901915445085, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -28.575054558024334, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -28.409996122781177, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.27985546400952815, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.20714396104654184, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.25263060890481165, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.16826279140950337, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.17287715258787617, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.16287046759604776, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.12471093180324741, + 0.12564577320543818, + 0.12425511670953403 + ], + "solvent_smallest_mbar_overlaps": [ + 0.12056491816189333, + 0.12075075647120743, + 0.1187612048864196 + ], + "complex_smallest_replica_mixing": [ + 0.08080424886191198, + 0.089930151338766, + 0.08224076281287247 + ], + "solvent_smallest_replica_mixing": [ + 0.09479271991911022, + 0.09251769464105157, + 0.10364004044489383 + ], + "complex_equilibration_iterations": [ + 681.0, + 281.0, + 321.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 562.1893310546875, + 795.6873779296875, + 549.580810546875 + ], + "solvent_production_iterations": [ + 862.0689697265625, + 770.8283081054688, + 933.347412109375 + ] + }, + { + "ligand_a": "ejm_44", + "ligand_b": "ejm_43", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": -1.4451711510807002, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.10330510719742508, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": 8.349429423316924, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.115523167782372, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 8.310249439877081, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": 9.707982596907001, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.718660137426937, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 9.684072749884544, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.21088877382054128, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1876618050225345, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.2125895330860322, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.10752138792547526, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.1048785757908079, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.10849971511125601, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11573675883374022, + 0.11479654694429207, + 0.1146038805604703 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10350212479052993, + 0.1031247041355694, + 0.10144569993206479 + ], + "complex_smallest_replica_mixing": [ + 0.07752992383025027, + 0.08301647655259822, + 0.06427503736920777 + ], + "solvent_smallest_replica_mixing": [ + 0.10844287158746209, + 0.09656218402426693, + 0.09605662285136501 + ], + "complex_equilibration_iterations": [ + 161.0, + 421.0, + 661.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 677.9008178710938, + 1041.778076171875, + 699.2144165039062 + ], + "solvent_production_iterations": [ + 970.2362670898438, + 1013.968994140625, + 979.5969848632812 + ] + }, + { + "ligand_a": "jmc_27", + "ligand_b": "ejm_46", + "system_group": "jacs_set", + "system_name": "tyk2", + "ddg": { + "magnitude": 0.8695904711283173, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "ddg_uncertainty": { + "magnitude": 0.09587990976440493, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "dgs_complex": [ + { + "magnitude": -7.999159329397648, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -7.923666128294008, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.146790534326893, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "dgs_solvent": [ + { + "magnitude": -8.85898100814294, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.916919337982948, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": -8.902487059277615, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_mbar_errors": [ + { + "magnitude": 0.0949487868135871, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.08469085556177153, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.09583810163138926, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "solvent_mbar_errors": [ + { + "magnitude": 0.0676310387918917, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07007103042575029, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + { + "magnitude": 0.07255768737954521, + "unit": "kilocalorie_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + } + ], + "complex_smallest_mbar_overlaps": [ + 0.11673426675901113, + 0.1123876155061605, + 0.11513428848524286 + ], + "solvent_smallest_mbar_overlaps": [ + 0.10334245512325406, + 0.10205030105214663, + 0.10252893891271117 + ], + "complex_smallest_replica_mixing": [ + 0.09507042253521127, + 0.10286935286935286, + 0.08603667136812412 + ], + "solvent_smallest_replica_mixing": [ + 0.09453993933265925, + 0.09150657229524772, + 0.09302325581395349 + ], + "complex_equilibration_iterations": [ + 721.0, + 361.0, + 581.0 + ], + "solvent_equilibration_iterations": [ + 21.0, + 21.0, + 21.0 + ], + "complex_production_iterations": [ + 533.7496337890625, + 680.4503173828125, + 527.1123046875 + ], + "solvent_production_iterations": [ + 1007.823486328125, + 1006.9088745117188, + 968.2846069335938 + ] + } + ] +} \ No newline at end of file diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml new file mode 100644 index 0000000..aef1927 --- /dev/null +++ b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml @@ -0,0 +1,95 @@ +# REQUIRED: unique, kebab-case identifier for this submission +submission_id: 2026-08-04-openff2.3.0-alpha1b_opc3-jacs + +# REQUIRED: short descriptive title +title: OpenFE RBFE - jacs_set (8 systems) - 2026-08-04-openff2.3.0-alpha1b_opc3-jacs + +# REQUIRED: short descriptive summary (1-2 sentences) +summary: | + This submission describes the RBFE benchmark covering the jacs_set benchmark set (bace, cdk2, jnk1, + mcl1, p38, ptp1b, thrombin, tyk2) prepared with opc3.offxml/openff-2.3.0-alpha1b for proteins and + solvents, and openff-2.3.0-alpha1b with nagl_openff-gnn-am1bcc-1.0.0.pt for ligands, solutes, and + cofactors. The network contains 566 edges across 194 unique ligands. Results are derived from + archived Alchemiscale workflow data. For scripts to generate this network: + github.com/openforcefield/alchemical-benchmark- + resources/submissions/2026_07_15_openff-3.0.0-alpha1b_opc3/alchemiscale_submission.ipynb + +# REQUIRED: list of submission tags +tags: [rbfe, opc3.offxml, openff-2.3.0-alpha1b, bace, cdk2, jacs_set, jnk1, mcl1, p38, ptp1b, thrombin, tyk2, nagl_openff-gnn-am1bcc-1.0.0.pt, benchmark, openfe] + +# REQUIRED: list of contributing authors (name, affiliation; ORCID optional) +authors: + - name: Jennifer A. Clark + +# REQUIRED: publication/submission date (ISO 8601) +date: 2026-08-04 +openfe_version: 1.8.0 +openmm_version: 8.2.0 +openff_toolkit_version: 0.18 +mapper: "KartografAtomMapper 1.2.0 (LSA)" +forcefield: ["opc3.offxml", "openff-2.3.0-alpha1b"] +small_molecule_forcefield: "openff-2.3.0-alpha1b" +partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + +# BenchmarkData provenance (from openfe-benchmarks planning script) with associated network key +benchmark_data: + source_repository: https://github.com/OpenFreeEnergy/openfe-benchmarks + "jacs_set": + "bace": AlchemicalNetwork-58ef1baba714145eaddb8f81abf609ce + "cdk2": AlchemicalNetwork-8b3e6b25fe046924998a1f520c798b19 + "jnk1": AlchemicalNetwork-6cea205bc124349b8add8824e2060147 + "mcl1": AlchemicalNetwork-ee5422ba932ced782b51da9bb9eb24ff + "p38": AlchemicalNetwork-c613a533bdaa47f92e9a1cf4d58fe6dd + "ptp1b": AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 + "thrombin": AlchemicalNetwork-7fcf1d4cb0a6af702747de83fc23af69 + "tyk2": AlchemicalNetwork-51caad3a5d3daea240406eb23fa6dad6 + + +# REQUIRED: results file +results: computational_results.json + +# REQUIRED: long-term archive pointer (at least doi or url) +archive: + doi: 10.5281/zenodo.21797903 + archive_provider: zenodo + +# REQUIRED: license for the submission +license: CC-BY-4.0 + +# RECOMMENDED / OPTIONAL metadata for protocol settings +protocol_settings: + - protocol: "HybridTopProtocol" + timestep: "4.0 fs" + temperature: "298.15 K" + pressure: "1 bar" + small_molecule_forcefield: "" + partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + equilibration_time: "1.0 ns" + production_time: "5.0 ns" + vacuum_equilibration_time: + vacuum_production_time: + solvent_equilibration_time: + solvent_production_time: + lambda_functions: "default" + lambda_windows: "11" + lambda_schedule: "" + notes: | + Applies to 283 edges: + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20667, ligand_final=23482, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20667, ligand_final=23485, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20667, ligand_final=23486, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20669, ligand_final=23466, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=23466, ligand_final=20670, solvent={'O'}, cofactors=none, protein=none + - etc. + - protocol: "HybridTopProtocol" + notes: | + Detailed protocol settings differ: + - solvation_settings.solvent_padding: 1.2 -> 1 + Applies to 283 edges: + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20667, ligand_final=23482, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20667, ligand_final=23485, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20667, ligand_final=23486, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=20669, ligand_final=23466, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2 jacs_set-ptp1b: ligand_start=23466, ligand_final=20670, solvent={'O'}, cofactors=none, protein={'unknown'} + - etc. + From 711e68b6d77d52e49eb91ada03f2406550e2096b Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:29:02 -0400 Subject: [PATCH 04/23] Add protocol library --- .../submission.yaml | 11 ++++++----- .../scripts/prepare_metadata_submission.py | 18 ++++++++++++++++++ 2 files changed, 24 insertions(+), 5 deletions(-) diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml index aef1927..54403ca 100644 --- a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml +++ b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml @@ -23,9 +23,9 @@ authors: # REQUIRED: publication/submission date (ISO 8601) date: 2026-08-04 -openfe_version: 1.8.0 -openmm_version: 8.2.0 -openff_toolkit_version: 0.18 +openfe_version: TODO +openmm_version: TODO +openff_toolkit_version: TODO mapper: "KartografAtomMapper 1.2.0 (LSA)" forcefield: ["opc3.offxml", "openff-2.3.0-alpha1b"] small_molecule_forcefield: "openff-2.3.0-alpha1b" @@ -50,8 +50,8 @@ results: computational_results.json # REQUIRED: long-term archive pointer (at least doi or url) archive: - doi: 10.5281/zenodo.21797903 - archive_provider: zenodo + doi: TODO add DOI + archive_provider: TODO add archive provider # REQUIRED: license for the submission license: CC-BY-4.0 @@ -59,6 +59,7 @@ license: CC-BY-4.0 # RECOMMENDED / OPTIONAL metadata for protocol settings protocol_settings: - protocol: "HybridTopProtocol" + protocol_library: "pontibus" timestep: "4.0 fs" temperature: "298.15 K" pressure: "1 bar" diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index 28ace22..c246f84 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -221,6 +221,7 @@ class ProtocolSettingsInfo: str # mirrors definition in OpenMMSystemGeneratorFFSettings ) = "TODO" forcefields: tuple[str, ...] = "TODO" # sorted tuple for deterministic ordering + protocol_library: str = "TODO" lambda_windows: str = "" lambda_schedule: str = "" notes: str = "" @@ -249,6 +250,7 @@ def __eq__(self, other: Any) -> bool: and self.lambda_schedule == other.lambda_schedule and self.small_molecule_forcefield == other.small_molecule_forcefield and self.forcefields == other.forcefields + and self.protocol_library == other.protocol_library and self.partial_charges == other.partial_charges and self.equilibration_time == other.equilibration_time and self.production_time == other.production_time @@ -339,6 +341,7 @@ class AutoMetadata: forcefield: list[tuple[str, list[str]]] = field(default_factory=list) small_molecule_forcefield: list[tuple[str, list[str]]] = field(default_factory=list) partial_charges: list[tuple[str, list[str]]] = field(default_factory=list) + protocol_libraries: list[tuple[str, list[str]]] = field(default_factory=list) protocol_settings_list: list[tuple[ProtocolSettingsInfo, list[str]]] = field( default_factory=list ) @@ -382,6 +385,12 @@ def update_from_system_info(self) -> None: protocol_settings.small_molecule_forcefield, keys, ) + if protocol_settings.protocol_library: + _add_value_with_keys( + self.protocol_libraries, + protocol_settings.protocol_library, + keys, + ) if protocol_settings.partial_charges: _add_value_with_keys( self.partial_charges, @@ -726,6 +735,13 @@ def _build_protocol_settings(protocol_obj, calc_mode) -> dict[str, str | set(str if normalized_ffs: out["forcefields"] = tuple(sorted(normalized_ffs)) + module_name = type(protocol_obj).__module__ if protocol_obj is not None else "" + if module_name: + library_name = module_name.split(".")[0] + else: + library_name = "TODO" + out["protocol_library"] = library_name + partial_charge_settings = settings.get("partial_charge_settings") or {} if partial_charge_settings: out["partial_charges"] = _normalize_partial_charge_info(partial_charge_settings) @@ -1462,6 +1478,7 @@ def _full_protocol_setting_notes( multiple_protocols = len(protocol_settings_list) > 1 field_names = [ "protocol", + "protocol_library", "timestep", "temperature", "pressure", @@ -1650,6 +1667,7 @@ def _full_protocol_setting_notes( multiple_protocols = len(protocol_settings_list) > 1 field_names = [ "protocol", + "protocol_library", "timestep", "temperature", "pressure", From 010e491ba0575f3ea9bca75bdcefb76aaa36c6d6 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:30:04 -0400 Subject: [PATCH 05/23] add protocol library for tyk2 submission --- .../2026-06-22-tyk2-alchemicalarchive-test/submission.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/openfe_benchmarks/results/2026-06-22-tyk2-alchemicalarchive-test/submission.yaml b/openfe_benchmarks/results/2026-06-22-tyk2-alchemicalarchive-test/submission.yaml index 7eeadba..1ec59af 100644 --- a/openfe_benchmarks/results/2026-06-22-tyk2-alchemicalarchive-test/submission.yaml +++ b/openfe_benchmarks/results/2026-06-22-tyk2-alchemicalarchive-test/submission.yaml @@ -53,6 +53,7 @@ license: CC-BY-4.0 # RECOMMENDED / OPTIONAL metadata for protocol settings protocol_settings: - protocol: "RelativeHybridTopologyProtocol" + protocol_library: "openfe" timestep: "4.0 fs" temperature: "298.15 K" pressure: "1 bar" From 22081ec003d2f10189af9fa7b1973a897cd44235 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:32:11 -0400 Subject: [PATCH 06/23] Add submission package versions --- .../submission.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml index 54403ca..db98202 100644 --- a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml +++ b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml @@ -23,9 +23,9 @@ authors: # REQUIRED: publication/submission date (ISO 8601) date: 2026-08-04 -openfe_version: TODO -openmm_version: TODO -openff_toolkit_version: TODO +openfe_version: 1.8.0 +openmm_version: 8.2.0 +openff_toolkit_version: 0.18 mapper: "KartografAtomMapper 1.2.0 (LSA)" forcefield: ["opc3.offxml", "openff-2.3.0-alpha1b"] small_molecule_forcefield: "openff-2.3.0-alpha1b" @@ -50,8 +50,8 @@ results: computational_results.json # REQUIRED: long-term archive pointer (at least doi or url) archive: - doi: TODO add DOI - archive_provider: TODO add archive provider + doi: 10.5281/zenodo.21797903 + archive_provider: zenodo # REQUIRED: license for the submission license: CC-BY-4.0 From 2fdff61403738e5e504fbab084187133c26375e2 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:38:29 -0400 Subject: [PATCH 07/23] Update submission examples --- ...st_example_mutlinetwork_rbfe_submission.py | 132 ++++++++++++++++++ ...py => _no_test_example_rbfe_submission.py} | 0 2 files changed, 132 insertions(+) create mode 100644 openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py rename openfe_benchmarks/scripts/{_no_test_example_prepare_metadata.py => _no_test_example_rbfe_submission.py} (100%) diff --git a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py new file mode 100644 index 0000000..a4ae4cd --- /dev/null +++ b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py @@ -0,0 +1,132 @@ +#!/usr/bin/env python +"""Orchestrate metadata preparation for alchemical archive submission. + +Uses the Python API directly to invoke the three-step workflow: +1. Pull alchemical network from Alchemiscale +2. Generate computational results +3. Generate submission metadata +""" + +import os +import logging +from pathlib import Path + +from openfe_benchmarks.scripts.utils import setup_file_logger + +# Import the core functions (not the CLI wrappers) +from openfe_benchmarks.scripts._tmp_alchemiscale_gather import run_gather +from openfe_benchmarks.scripts.generate_results_archives import run_generate_results +from openfe_benchmarks.scripts.prepare_metadata_submission import process_network + +logger = logging.getLogger(__name__) + +SYSTEM_GROUP_SET_KEY = ( + [ + "jacs_set", + "bace", + "AlchemicalNetwork-58ef1baba714145eaddb8f81abf609ce-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_bace", + ], + [ + "jacs_set", + "cdk2", + "AlchemicalNetwork-8b3e6b25fe046924998a1f520c798b19-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_cdk2", + ], + [ + "jacs_set", + "jnk1", + "AlchemicalNetwork-6cea205bc124349b8add8824e2060147-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_jnk1", + ], + [ + "jacs_set", + "mcl1", + "AlchemicalNetwork-ee5422ba932ced782b51da9bb9eb24ff-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_mcl1", + ], + [ + "jacs_set", + "p38", + "AlchemicalNetwork-c613a533bdaa47f92e9a1cf4d58fe6dd-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_p38", + ], + [ + "jacs_set", + "ptp1b", + "AlchemicalNetwork-3885e858e4b36849e110edbebe348ae2-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_ptp1b", + ], + [ + "jacs_set", + "thrombin", + "AlchemicalNetwork-7fcf1d4cb0a6af702747de83fc23af69-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_thrombin", + ], + [ + "jacs_set", + "tyk2", + "AlchemicalNetwork-51caad3a5d3daea240406eb23fa6dad6-openff-openff_3_0_0_alpha1b_opc3-rbfe_pontibus_jacs_set_tyk2", + ], +) +OUTPUT_DIR = "output" + +SUBMISSION_ID = "2026-08-04-openff2.3.0-alpha1b_opc3-jacs" +DATE = "2026-08-04" +AUTHOR = "Jennifer A. Clark" +SUMMARY_SUFFIX = ( + "For scripts to generate this network: " + "github.com/openforcefield/alchemical-benchmark-resources/submissions/2026_07_15_openff-3.0.0-alpha1b_opc3/alchemiscale_submission.ipynb" +) +TAGS = "rbfe,benchmark,openfe" +SMALL_MOL_FF = "openff-2.3.0-alpha1b" +WATER_MODEL = "opc3.offxml" + +if __name__ == "__main__": + setup_file_logger("log.txt", level=logging.INFO, print_console=True) + logger.info("Starting metadata preparation workflow") + + # Step 1: Gather network from Alchemiscale + logger.info("=" * 70) + logger.info("Step: Pulling alchemical network") + logger.info("=" * 70) + for _, _, network_key in SYSTEM_GROUP_SET_KEY: + if not os.path.isfile(os.path.join(OUTPUT_DIR, f"{network_key}.json.bz2")): + run_gather( + network_key=network_key, + allow_partial=False, + output=OUTPUT_DIR, + ) + logger.info("✓ Pulling alchemical network completed successfully\n") + + # Step 2: Generate computational results + logger.info("=" * 70) + logger.info("Step: Generating computational_results.json") + logger.info("=" * 70) + systems_local = [ + [group, sys_set, os.path.join(OUTPUT_DIR, f"{network_key}.json.bz2")] + for group, sys_set, network_key in SYSTEM_GROUP_SET_KEY + ] + run_generate_results( + systems=systems_local, + output_dir=Path(OUTPUT_DIR), + ) + logger.info("✓ Generating computational_results.json completed successfully\n") + + # Step 3: Generate submission metadata + logger.info("=" * 70) + logger.info("Step: Generating submission metadata") + logger.info("=" * 70) + process_network( + systems=systems_local, + output_dir=Path(OUTPUT_DIR), + submission_id=SUBMISSION_ID, + tags=TAGS, + author=[AUTHOR], + license="CC-BY-4.0", + submission_date=DATE, + summary_suffix=SUMMARY_SUFFIX, + small_molecule_forcefield=SMALL_MOL_FF, + forcefields=[SMALL_MOL_FF, WATER_MODEL], + ) + logger.info("✓ Generating submission metadata completed successfully\n") + + logger.info("=" * 70) + logger.info("✓ Workflow complete!") + logger.info("=" * 70) + logger.info("Check files in this directory:") + logger.info(" - submission.yaml") + logger.info(" - zenodo_description.md (do not include in submission)") diff --git a/openfe_benchmarks/scripts/_no_test_example_prepare_metadata.py b/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py similarity index 100% rename from openfe_benchmarks/scripts/_no_test_example_prepare_metadata.py rename to openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py From fee2cb6c5b37a70af2a06b76733d4c54c894e771 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:45:14 -0400 Subject: [PATCH 08/23] Replace unknown with TODO --- .../scripts/generate_results_archives.py | 22 ++++++++----------- 1 file changed, 9 insertions(+), 13 deletions(-) diff --git a/openfe_benchmarks/scripts/generate_results_archives.py b/openfe_benchmarks/scripts/generate_results_archives.py index 9a73210..6fc949f 100644 --- a/openfe_benchmarks/scripts/generate_results_archives.py +++ b/openfe_benchmarks/scripts/generate_results_archives.py @@ -56,7 +56,7 @@ def _extract_hybrid_topology_rfe_data(transformation, results): elif transformation.stateA.contains(SolventComponent): phase = "solvent" else: - phase = "unknown" + phase = "TODO" ligand_a_name = transformation.mapping.componentA.name ligand_b_name = transformation.mapping.componentB.name @@ -70,10 +70,8 @@ def _extract_hybrid_topology_rfe_data(transformation, results): return { "ligand_a": ligand_a_name, "ligand_b": ligand_b_name, - "system_group": transformation.mapping.annotations.get( - "system_group", "unknown" - ), - "system_name": transformation.mapping.annotations.get("system_name", "unknown"), + "system_group": transformation.mapping.annotations.get("system_group", "TODO"), + "system_name": transformation.mapping.annotations.get("system_name", "TODO"), "estimate": protocol_result.get_estimate(), "estimate_error": protocol_result.get_uncertainty(), "phase": phase, @@ -155,10 +153,8 @@ def _extract_septop_rbfe_data(transformation, results): return { "ligand_a": ligand_a_name, "ligand_b": ligand_b_name, - "system_group": transformation.mapping.annotations.get( - "system_group", "unknown" - ), - "system_name": transformation.mapping.annotations.get("system_name", "unknown"), + "system_group": transformation.mapping.annotations.get("system_group", "TODO"), + "system_name": transformation.mapping.annotations.get("system_name", "TODO"), "ddg": protocol_result.get_estimate(), "ddg_uncertainty": protocol_result.get_uncertainty(), "dgs_solvent": dgs_solvent, @@ -412,8 +408,8 @@ def run_generate_results( # Get system group and system name from the first result we can find for p_rs in archive_results_by_protocol.values(): data = p_rs[0] - extracted_system_group = data.get("system_group", "unknown") - extracted_system_name = data.get("system_name", "unknown") + extracted_system_group = data.get("system_group", "TODO") + extracted_system_name = data.get("system_name", "TODO") break # Use CLI options if provided, otherwise use extracted values @@ -447,8 +443,8 @@ def run_generate_results( ddgs_by_system = defaultdict(list) for result in gathered_results["ddg"]: system_key = ( - result.get("system_group", "unknown"), - result.get("system_name", "unknown"), + result.get("system_group", "TODO"), + result.get("system_name", "TODO"), ) ddgs_by_system[system_key].append(result) From 917cfae9746468403bec4de5d67e4b536c1d01f8 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:49:07 -0400 Subject: [PATCH 09/23] Update ff version --- .../submission.yaml | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml index db98202..c7aa679 100644 --- a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml +++ b/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml @@ -1,21 +1,21 @@ # REQUIRED: unique, kebab-case identifier for this submission -submission_id: 2026-08-04-openff2.3.0-alpha1b_opc3-jacs +submission_id: 2026-08-04-openff3.0.0-alpha1b_opc3-jacs # REQUIRED: short descriptive title -title: OpenFE RBFE - jacs_set (8 systems) - 2026-08-04-openff2.3.0-alpha1b_opc3-jacs +title: OpenFE RBFE - jacs_set (8 systems) - 2026-08-04-openff3.0.0-alpha1b_opc3-jacs # REQUIRED: short descriptive summary (1-2 sentences) summary: | This submission describes the RBFE benchmark covering the jacs_set benchmark set (bace, cdk2, jnk1, - mcl1, p38, ptp1b, thrombin, tyk2) prepared with opc3.offxml/openff-2.3.0-alpha1b for proteins and - solvents, and openff-2.3.0-alpha1b with nagl_openff-gnn-am1bcc-1.0.0.pt for ligands, solutes, and + mcl1, p38, ptp1b, thrombin, tyk2) prepared with opc3.offxml/openff-3.0.0-alpha1b for proteins and + solvents, and openff-3.0.0-alpha1b with nagl_openff-gnn-am1bcc-1.0.0.pt for ligands, solutes, and cofactors. The network contains 566 edges across 194 unique ligands. Results are derived from archived Alchemiscale workflow data. For scripts to generate this network: github.com/openforcefield/alchemical-benchmark- resources/submissions/2026_07_15_openff-3.0.0-alpha1b_opc3/alchemiscale_submission.ipynb # REQUIRED: list of submission tags -tags: [rbfe, opc3.offxml, openff-2.3.0-alpha1b, bace, cdk2, jacs_set, jnk1, mcl1, p38, ptp1b, thrombin, tyk2, nagl_openff-gnn-am1bcc-1.0.0.pt, benchmark, openfe] +tags: [rbfe, opc3.offxml, openff-3.0.0-alpha1b, bace, cdk2, jacs_set, jnk1, mcl1, p38, ptp1b, thrombin, tyk2, nagl_openff-gnn-am1bcc-1.0.0.pt, benchmark, openfe] # REQUIRED: list of contributing authors (name, affiliation; ORCID optional) authors: @@ -27,8 +27,8 @@ openfe_version: 1.8.0 openmm_version: 8.2.0 openff_toolkit_version: 0.18 mapper: "KartografAtomMapper 1.2.0 (LSA)" -forcefield: ["opc3.offxml", "openff-2.3.0-alpha1b"] -small_molecule_forcefield: "openff-2.3.0-alpha1b" +forcefield: ["opc3.offxml", "openff-3.0.0-alpha1b"] +small_molecule_forcefield: "openff-3.0.0-alpha1b" partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" # BenchmarkData provenance (from openfe-benchmarks planning script) with associated network key From cc4a1dc104ce51ae44eec7b84c3f8bd248651204 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 08:52:27 -0400 Subject: [PATCH 10/23] fix ff --- .../scripts/_no_test_example_mutlinetwork_rbfe_submission.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py index a4ae4cd..f4e1948 100644 --- a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py +++ b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py @@ -64,7 +64,7 @@ ) OUTPUT_DIR = "output" -SUBMISSION_ID = "2026-08-04-openff2.3.0-alpha1b_opc3-jacs" +SUBMISSION_ID = "2026-08-04-openff3.0.0-alpha1b_opc3-jacs" DATE = "2026-08-04" AUTHOR = "Jennifer A. Clark" SUMMARY_SUFFIX = ( @@ -72,7 +72,7 @@ "github.com/openforcefield/alchemical-benchmark-resources/submissions/2026_07_15_openff-3.0.0-alpha1b_opc3/alchemiscale_submission.ipynb" ) TAGS = "rbfe,benchmark,openfe" -SMALL_MOL_FF = "openff-2.3.0-alpha1b" +SMALL_MOL_FF = "openff-3.0.0-alpha1b" WATER_MODEL = "opc3.offxml" if __name__ == "__main__": From 00108c7b6b74930e129d6f5b45b38d41d03893ec Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 09:00:25 -0400 Subject: [PATCH 11/23] Add comments --- openfe_benchmarks/scripts/generate_results_archives.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/openfe_benchmarks/scripts/generate_results_archives.py b/openfe_benchmarks/scripts/generate_results_archives.py index 6fc949f..62ef655 100644 --- a/openfe_benchmarks/scripts/generate_results_archives.py +++ b/openfe_benchmarks/scripts/generate_results_archives.py @@ -271,10 +271,15 @@ def _extract_results_from_archive(alchemical_archive): Returns a dictionary keyed by the protocol class with lists of result dictionaries for each transformation. """ + # map the supported protocols to their extraction functions extraction_functions = { + # default openfe hybrid rbfe in openfe using a split leg protocol RelativeHybridTopologyProtocol: _extract_hybrid_topology_rfe_data, + # default hybrid rbfe in pontibus using the split leg protocol HybridTopProtocol: _extract_hybrid_topology_rfe_data, + # pontibus ASFE ASFEProtocol: _extract_asfe_data, + # SepTop RBFE SepTopProtocol: _extract_septop_rbfe_data, # TODO add support for openfe ASFE # TODO add support for openfe ABFE From ef842f53e54109c7d0e5c0f38c427d496a2e638c Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 09:22:36 -0400 Subject: [PATCH 12/23] Fix dir name --- .../computational_results.json | 0 .../submission.yaml | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename openfe_benchmarks/results/{2026-08_04-openff2.3.0-alpha1b_opc3-jacs => 2026-08_04-openff3.0.0-alpha1b_opc3-jacs}/computational_results.json (100%) rename openfe_benchmarks/results/{2026-08_04-openff2.3.0-alpha1b_opc3-jacs => 2026-08_04-openff3.0.0-alpha1b_opc3-jacs}/submission.yaml (100%) diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/computational_results.json b/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json similarity index 100% rename from openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/computational_results.json rename to openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json diff --git a/openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/submission.yaml similarity index 100% rename from openfe_benchmarks/results/2026-08_04-openff2.3.0-alpha1b_opc3-jacs/submission.yaml rename to openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/submission.yaml From 8c8d66e1f53109a397a54df5e686dbdc6aa03448 Mon Sep 17 00:00:00 2001 From: Jennifer A Clark Date: Wed, 5 Aug 2026 09:44:58 -0400 Subject: [PATCH 13/23] Resolve forcefields default value Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> --- openfe_benchmarks/scripts/prepare_metadata_submission.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index c246f84..927f962 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -220,7 +220,7 @@ class ProtocolSettingsInfo: small_molecule_forcefield: ( str # mirrors definition in OpenMMSystemGeneratorFFSettings ) = "TODO" - forcefields: tuple[str, ...] = "TODO" # sorted tuple for deterministic ordering + forcefields: tuple[str, ...] = ("TODO",) # sorted tuple for deterministic ordering protocol_library: str = "TODO" lambda_windows: str = "" lambda_schedule: str = "" From 0e4f8bb7a32c7e071cf25c5237bb1ee52eb3b8d3 Mon Sep 17 00:00:00 2001 From: Jennifer A Clark Date: Wed, 5 Aug 2026 09:45:57 -0400 Subject: [PATCH 14/23] Potential fix for pull request finding clean up value check Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> --- openfe_benchmarks/scripts/prepare_metadata_submission.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index 927f962..0471c84 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -2068,11 +2068,11 @@ def _parse_systems_input( "(system_group, system_name, archive_path)" ) system_group, system_name, archive_path = item - if system_group is None or system_name is None: + if not str(system_group).strip() or not str(system_name).strip(): raise ValueError( "Each systems entry must include a non-empty system_group and system_name" ) - parsed.append((system_group, system_name, Path(archive_path))) + parsed.append((str(system_group).strip(), str(system_name).strip(), Path(archive_path))) if not parsed: raise ValueError("At least one system must be provided in systems") return parsed From 0668ef780045607e8798f4c214bbe1b324db86e9 Mon Sep 17 00:00:00 2001 From: Jennifer A Clark Date: Wed, 5 Aug 2026 09:46:21 -0400 Subject: [PATCH 15/23] Potential fix for pull request finding clean up value check Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> --- openfe_benchmarks/scripts/generate_results_archives.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openfe_benchmarks/scripts/generate_results_archives.py b/openfe_benchmarks/scripts/generate_results_archives.py index 62ef655..50798fa 100644 --- a/openfe_benchmarks/scripts/generate_results_archives.py +++ b/openfe_benchmarks/scripts/generate_results_archives.py @@ -322,11 +322,11 @@ def _parse_systems_input(systems): "(system_group, system_name, archive_path)" ) system_group, system_name, archive_path = item - if system_group is None or system_name is None: + if not str(system_group).strip() or not str(system_name).strip(): raise ValueError( "Each systems entry must include a non-empty system_group and system_name" ) - parsed.append((system_group, system_name, pathlib.Path(archive_path))) + parsed.append((str(system_group).strip(), str(system_name).strip(), pathlib.Path(archive_path))) if not parsed: raise ValueError("At least one system must be provided in systems") return parsed From 2e0e82fd47f7a65e3d916edc978be60ff5ed4e22 Mon Sep 17 00:00:00 2001 From: Jennifer A Clark Date: Wed, 5 Aug 2026 09:46:49 -0400 Subject: [PATCH 16/23] fix log message Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> --- .../scripts/_no_test_example_mutlinetwork_rbfe_submission.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py index f4e1948..c084f26 100644 --- a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py +++ b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py @@ -129,4 +129,4 @@ logger.info("=" * 70) logger.info("Check files in this directory:") logger.info(" - submission.yaml") - logger.info(" - zenodo_description.md (do not include in submission)") + logger.info(" - zenodo_description.txt (do not include in submission)") From c7e972ce27f10daa935b33379887bb03e20314a5 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 10:54:39 -0400 Subject: [PATCH 17/23] Compress computational_results.json --- .pre-commit-config.yaml | 2 +- .../computational_results.json | 42642 ---------------- .../computational_results.json.bz2 | Bin 0 -> 83047 bytes .../scripts/generate_results_archives.py | 10 +- 4 files changed, 6 insertions(+), 42648 deletions(-) delete mode 100644 openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json create mode 100644 openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json.bz2 diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index b429912..13df98b 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,7 +10,7 @@ repos: rev: v6.0.0 hooks: - id: check-added-large-files - args: ["--maxkb=50000"] + args: ["--maxkb=1000"] - id: check-case-conflict - id: check-executables-have-shebangs - id: check-symlinks diff --git a/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json b/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json deleted file mode 100644 index 6e854c8..0000000 --- a/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json +++ /dev/null @@ -1,42642 +0,0 @@ -{ - "dg": [ - { - "ligand": "CAT-17f", - "dg": { - "magnitude": -0.13510049204133157, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3651914953249581, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17c", - "dg": { - "magnitude": -0.8013406351041503, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2644341186072472, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17d", - "dg": { - "magnitude": 1.2575092239303989, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3923213740445433, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13k", - "dg": { - "magnitude": 0.05455256396869381, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2039384652041955, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4b", - "dg": { - "magnitude": -1.1018239860267092, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.32989007369720924, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4d", - "dg": { - "magnitude": -0.5028256091074742, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.34324964235318745, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4o", - "dg": { - "magnitude": 0.7746086320847119, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19722791413288893, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4m", - "dg": { - "magnitude": -0.4838138185945389, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.20476164013527087, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4p", - "dg": { - "magnitude": -0.572851096354417, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1849306992647605, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4j", - "dg": { - "magnitude": 1.3327741687072325, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19889938207813476, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13m", - "dg": { - "magnitude": -0.6450346804931953, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2193402577442375, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13o", - "dg": { - "magnitude": 1.2431746918728668, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.46484474838516415, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13f", - "dg": { - "magnitude": 0.707921895568261, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.44431137318278957, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-24", - "dg": { - "magnitude": -2.4376968862554382, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3617073941759093, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17i", - "dg": { - "magnitude": -0.8628504420683623, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.21769848867092537, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17h", - "dg": { - "magnitude": -0.8910750963405031, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.20238975443199092, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4n", - "dg": { - "magnitude": -0.6736637499445237, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.232677176969847, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4i", - "dg": { - "magnitude": 0.7118571401026933, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.33324498043321665, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13j", - "dg": { - "magnitude": 0.23701288891736286, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.22818972702865714, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13g", - "dg": { - "magnitude": -0.32074063905404643, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2220639416414027, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13a", - "dg": { - "magnitude": 0.39617436852763555, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1681780549666729, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13c", - "dg": { - "magnitude": 0.25406647049543923, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19072198542542212, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13i", - "dg": { - "magnitude": -1.281344890089251, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3567850315452046, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13d", - "dg": { - "magnitude": -1.3109020186757339, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19953689222843954, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17a", - "dg": { - "magnitude": -1.6328169177743064, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.206594769510803, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17g", - "dg": { - "magnitude": 0.40135735314392945, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2675459126894211, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17e", - "dg": { - "magnitude": -1.1926630426087925, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2734964757865773, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-17b", - "dg": { - "magnitude": -1.4771695765956494, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.28914315032463467, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13h", - "dg": { - "magnitude": 0.5779449048758746, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3550532314526965, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13b", - "dg": { - "magnitude": 1.7446268282747173, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.27674500225890286, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4a", - "dg": { - "magnitude": 0.4652564982446424, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3826894137160595, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4l", - "dg": { - "magnitude": 1.9102603709105586, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3142814766249516, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4k", - "dg": { - "magnitude": 1.8544948617054824, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.28186076648182007, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13e", - "dg": { - "magnitude": -0.06761889145719677, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.48597226117284803, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-13n", - "dg": { - "magnitude": 1.7777982618767119, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.20582198210733815, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "CAT-4c", - "dg": { - "magnitude": 0.6899413453784977, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.5029817398390831, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "bace", - "source": "MLE" - }, - { - "ligand": "1oiy", - "dg": { - "magnitude": -0.47388798658476783, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19674744319533197, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "1h1q", - "dg": { - "magnitude": 0.8483787068983988, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.10282453954897924, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "1oi9", - "dg": { - "magnitude": -0.6314636217233767, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1714239054398888, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "28", - "dg": { - "magnitude": -0.3097150529754198, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.22154915920820387, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "1h1s", - "dg": { - "magnitude": -0.29085958649972765, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.18689787973919186, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "32", - "dg": { - "magnitude": 1.5869957284622842, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.5672498663250812, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "31", - "dg": { - "magnitude": 0.3872818677625014, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.10991527039614994, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "22", - "dg": { - "magnitude": 1.045675569200662, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.21913309811598497, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "29", - "dg": { - "magnitude": -0.46313237599499857, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.4956052905870209, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "30", - "dg": { - "magnitude": 0.2748644639515747, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2114541558770048, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "21", - "dg": { - "magnitude": 0.4481802683314151, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.26483554498974204, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "20", - "dg": { - "magnitude": -0.7789077597919862, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.363896753364731, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "1oiu", - "dg": { - "magnitude": -1.2667895436400105, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.20343533468737024, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "17", - "dg": { - "magnitude": -0.022540052601743632, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11035647819452847, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "1h1r", - "dg": { - "magnitude": -0.08337601194629318, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11034674599761705, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "26", - "dg": { - "magnitude": -0.2707046128486357, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2149601971141152, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "cdk2", - "source": "MLE" - }, - { - "ligand": "18634-1", - "dg": { - "magnitude": -1.295381306272976, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.13394419336577643, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18652-1", - "dg": { - "magnitude": -1.176432634402017, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.18117255904970864, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18631-1", - "dg": { - "magnitude": -0.5828342497461241, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11878268225858295, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18659-1", - "dg": { - "magnitude": -0.48053164222951583, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.36276852462478626, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18658-1", - "dg": { - "magnitude": -1.512185580288194, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.6581296598920566, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18660-1", - "dg": { - "magnitude": -0.7685339419291101, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.658740565805217, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18639-1", - "dg": { - "magnitude": -2.0539103271864616, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.16359482171390352, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18637-1", - "dg": { - "magnitude": -2.318712695988181, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.20444256158874877, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18626-1", - "dg": { - "magnitude": 0.938063677045667, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.14343601603600764, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18629-1", - "dg": { - "magnitude": 0.8603038510490842, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.13922963474014097, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18624-1", - "dg": { - "magnitude": 1.5791469905187085, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12864015207467439, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "17124-1", - "dg": { - "magnitude": -1.360158106645977, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.17269340363360902, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18625-1", - "dg": { - "magnitude": 1.2060814406592029, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.23798590937522496, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18630-1", - "dg": { - "magnitude": 1.2099830834074001, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.13016509462743953, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18632-1", - "dg": { - "magnitude": 0.7768959564838217, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1346963513139404, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18633-1", - "dg": { - "magnitude": 0.8817669114735947, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.13942877381538163, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18628-1_flip", - "dg": { - "magnitude": 1.6199380374716534, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.21160647867910148, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18627-1", - "dg": { - "magnitude": 0.9923704841353611, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.16518637037940478, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18638-1", - "dg": { - "magnitude": -1.0808726087117988, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.20091279634893322, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18636-1", - "dg": { - "magnitude": 0.8729285911035722, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2397326184707032, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "18635-1", - "dg": { - "magnitude": 1.6920740700522985, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.24419965381680023, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "jnk1", - "source": "MLE" - }, - { - "ligand": "49", - "dg": { - "magnitude": 0.014734455828193672, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.31596317260901374, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "50", - "dg": { - "magnitude": -0.4961482510459032, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2969221676100345, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "61", - "dg": { - "magnitude": 0.21977963974923845, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.28749846590145234, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "37", - "dg": { - "magnitude": -1.5204182022081152, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.16135028161787202, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "53", - "dg": { - "magnitude": -3.575049481581086, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.18569004354448712, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "56", - "dg": { - "magnitude": -1.8483149356349435, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.16915649326129645, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "60", - "dg": { - "magnitude": -0.8006591118846036, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19538551111076863, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "58", - "dg": { - "magnitude": -3.6624582620492703, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.18985501162626464, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "63", - "dg": { - "magnitude": -2.623847716538063, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2066292067884495, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "33", - "dg": { - "magnitude": 0.7838026087820448, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2851008090928533, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "35", - "dg": { - "magnitude": -0.3076183678731768, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.16274068098881253, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "45", - "dg": { - "magnitude": -0.3097195250455021, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.39773686259616, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "48 flip", - "dg": { - "magnitude": 6.265769605675527, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.4839616015825609, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "41 flip", - "dg": { - "magnitude": -0.6066074470116284, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.34892894945943825, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "34", - "dg": { - "magnitude": -0.2727810224598189, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.31569855569135485, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "36", - "dg": { - "magnitude": -1.1771001580517697, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1692916716096768, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "42", - "dg": { - "magnitude": 0.300076071514292, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.25579890819779133, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "57", - "dg": { - "magnitude": 0.24947717916118686, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2620567496309638, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "68", - "dg": { - "magnitude": 0.4778295681707861, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.26124899818289926, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "44", - "dg": { - "magnitude": -1.2449361866912327, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.25767709903330893, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "64", - "dg": { - "magnitude": -0.8509335108823223, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.29052414109340197, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "51", - "dg": { - "magnitude": 1.3233851274764532, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.33533053973087057, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "62", - "dg": { - "magnitude": 2.2030802150265427, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.31213173273395384, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "66", - "dg": { - "magnitude": -0.547860471936694, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.27210226021643474, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "54", - "dg": { - "magnitude": -1.9362980106529666, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2694194939932456, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "28", - "dg": { - "magnitude": 2.473793014606783, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.25448246791074847, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "46 flip", - "dg": { - "magnitude": 1.4172650315924344, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.27376884565303033, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "39", - "dg": { - "magnitude": 0.4651092189667731, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.23484534555847386, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "38 flip", - "dg": { - "magnitude": -0.8962352921288946, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.9536660368789828, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "29", - "dg": { - "magnitude": 2.3124683697037467, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.5256531673305872, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "65", - "dg": { - "magnitude": -2.084965763918923, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.21011122474896787, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "67", - "dg": { - "magnitude": -1.9910460108735828, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2172563813039031, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "27", - "dg": { - "magnitude": 2.4662619598999678, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.14545770740018407, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "43 flip", - "dg": { - "magnitude": 1.6229462810819044, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.16371590861165736, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "31", - "dg": { - "magnitude": -1.0880465424139376, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.18045281122268997, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "47 flip", - "dg": { - "magnitude": 2.1477607327532238, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.18376175318872542, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "40 flip", - "dg": { - "magnitude": 1.0322446253017217, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.22691239168720573, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "30 flip", - "dg": { - "magnitude": 2.2312607946804213, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.15287818200886252, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "26", - "dg": { - "magnitude": -0.44260532042328987, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2579675771504346, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "32", - "dg": { - "magnitude": 1.9696861070894633, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.28907936520005734, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "52", - "dg": { - "magnitude": -2.62219374566922, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.21474361219081983, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "23", - "dg": { - "magnitude": 0.9291127299140923, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.26584143100120494, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "mcl1", - "source": "MLE" - }, - { - "ligand": "2ee", - "dg": { - "magnitude": -0.3765177839402405, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2375667190047069, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3fln", - "dg": { - "magnitude": 0.3600729953692836, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1138503926190583, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2e", - "dg": { - "magnitude": 1.1498887820201817, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12130453964858767, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2v", - "dg": { - "magnitude": 2.653048078998418, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.17835941601898014, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2g", - "dg": { - "magnitude": -0.21612782794758834, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11842820764742634, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2h", - "dg": { - "magnitude": 3.5214257074306197, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19269509875163354, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3flz", - "dg": { - "magnitude": -0.21974470756348577, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12566614664507378, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2c", - "dg": { - "magnitude": -1.064459545153293, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.28495691029688325, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2i", - "dg": { - "magnitude": 1.2192985381468548, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1561745968734541, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3flw", - "dg": { - "magnitude": -1.5146270784937734, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.7679554965663622, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3fly", - "dg": { - "magnitude": 0.7315831354598743, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.19722786764449995, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3fmh", - "dg": { - "magnitude": -0.23010178179863902, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3882740760178521, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2n", - "dg": { - "magnitude": -1.402968025623171, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2348367609050273, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2s", - "dg": { - "magnitude": -0.3290338047141417, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.4812424849310354, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2r", - "dg": { - "magnitude": -0.7130743733493865, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.29038563391591005, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2j", - "dg": { - "magnitude": 1.0588210524356534, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1188476640426364, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2t", - "dg": { - "magnitude": -1.313550771699053, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.13984772029735723, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2ff", - "dg": { - "magnitude": 0.4264196409976448, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12900226525057, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2k", - "dg": { - "magnitude": 1.9174447278068982, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12238606049024826, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2p", - "dg": { - "magnitude": -0.5934022862720947, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1992900038770831, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2gg", - "dg": { - "magnitude": 2.416914979748497, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.48308345271773556, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2l", - "dg": { - "magnitude": -1.1042108180485566, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.14178117339709514, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3flq", - "dg": { - "magnitude": -2.6566270358885373, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.7231001119404644, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2z", - "dg": { - "magnitude": 0.9904095357113926, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.48485532820162835, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2aa", - "dg": { - "magnitude": -1.1917625331049244, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.7582456044577763, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2m", - "dg": { - "magnitude": -1.120439278572978, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.34244548659016827, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2bb", - "dg": { - "magnitude": 0.9204983485328986, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.9312877956282419, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2x", - "dg": { - "magnitude": 0.9939027119402333, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2049354375299677, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2o", - "dg": { - "magnitude": -0.8629466053586207, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3479551779753804, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "3fmk", - "dg": { - "magnitude": -1.225691521258133, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3658035551144559, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2f", - "dg": { - "magnitude": -0.13954107010886738, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12444812176867802, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2y", - "dg": { - "magnitude": 1.1273598731914978, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.6743667507343664, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2q", - "dg": { - "magnitude": -1.123066494744952, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.23838562967034538, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "2u", - "dg": { - "magnitude": -2.089194764149443, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3944789575116853, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "p38", - "source": "MLE" - }, - { - "ligand": "23467", - "dg": { - "magnitude": 1.2640938251111995, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.17654711352845615, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23468", - "dg": { - "magnitude": 1.5572195809903984, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.195790438893739, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23474", - "dg": { - "magnitude": 0.2916480773906094, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.4344488211529827, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "20669", - "dg": { - "magnitude": 0.9262958660133223, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.39828532889131846, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23466", - "dg": { - "magnitude": 1.9132715508041358, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.15086525678031315, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23473", - "dg": { - "magnitude": -0.041043153276100204, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2602598339083784, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23476", - "dg": { - "magnitude": -1.0177559550969397, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.30249657434765154, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23471", - "dg": { - "magnitude": 1.5227487629428156, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1970586012445326, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23470", - "dg": { - "magnitude": 1.213290611398765, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.2859058784415338, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23472", - "dg": { - "magnitude": 0.7031976750773471, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.31351715429101373, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "20667", - "dg": { - "magnitude": -2.2710398346000167, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.33598607828117405, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23486", - "dg": { - "magnitude": -3.1731819170917004, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3376925057940244, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23485", - "dg": { - "magnitude": -0.5299790072721028, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.34406821956858785, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23482", - "dg": { - "magnitude": -0.483595505411235, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.28758206488368854, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23483", - "dg": { - "magnitude": 1.0305167524060086, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.3665092283967285, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23480", - "dg": { - "magnitude": 0.38942573729942864, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1991005659512275, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23479", - "dg": { - "magnitude": 1.256938487431546, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.17749571081809223, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "20670", - "dg": { - "magnitude": -0.4463977277970071, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.17848311426289068, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23330", - "dg": { - "magnitude": -1.7226719755298672, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.21401785196248524, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23475", - "dg": { - "magnitude": -0.2812682622050948, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.4683674920938996, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23484", - "dg": { - "magnitude": -3.4363203180486193, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.34992257013683076, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23477", - "dg": { - "magnitude": 0.46212050787175446, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.15853808778425088, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "23469", - "dg": { - "magnitude": 0.8724862215913352, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.31978944627505684, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "ptp1b", - "source": "MLE" - }, - { - "ligand": "6a", - "dg": { - "magnitude": -1.5428963602543102, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.08477037467231101, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "6b", - "dg": { - "magnitude": -1.1857306478629384, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.08480831568711565, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "6e", - "dg": { - "magnitude": -0.6607942557077257, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.07385426949033724, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "1b", - "dg": { - "magnitude": 0.20996212259630953, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.061122155079371895, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "7a", - "dg": { - "magnitude": -0.34200702561552226, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.15242890760197572, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "1a", - "dg": { - "magnitude": 1.5919440942374343, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.06155152883078619, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "1c", - "dg": { - "magnitude": -0.21603330817209665, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.08386898953366169, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "5", - "dg": { - "magnitude": 2.688256624531743, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.10022353442728728, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "3b", - "dg": { - "magnitude": -0.1582999707646289, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.08951961603000597, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "3a", - "dg": { - "magnitude": 0.22470727495242676, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1010210124480437, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "1d", - "dg": { - "magnitude": -0.6091085479406838, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.10618004315796618, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "thrombin", - "source": "MLE" - }, - { - "ligand": "ejm_49", - "dg": { - "magnitude": 0.7889546884026717, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11345298415075696, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_50", - "dg": { - "magnitude": -0.05757475640905474, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.08268810351818603, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_31", - "dg": { - "magnitude": -0.48367441357453944, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.05953964549818914, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_42", - "dg": { - "magnitude": 0.27969275773070024, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.07005255812781827, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_55", - "dg": { - "magnitude": -0.8242925204898723, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11247827136504207, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_48", - "dg": { - "magnitude": 1.274557356881855, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.22271912286901016, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_54", - "dg": { - "magnitude": -0.8956757703744804, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.17270780084090065, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "jmc_30", - "dg": { - "magnitude": -2.493315814258927, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12304328705022298, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_46", - "dg": { - "magnitude": -0.9778422567795664, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.10450533555184419, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_43", - "dg": { - "magnitude": 2.5346019304323386, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.08756933405150961, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "jmc_23", - "dg": { - "magnitude": -1.5553275761023482, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.10823350521457227, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "jmc_28", - "dg": { - "magnitude": -0.5447662788766472, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11132232591065044, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "jmc_27", - "dg": { - "magnitude": -1.8791239385944434, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.11061628834102868, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_45", - "dg": { - "magnitude": 0.22765754049884457, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.12231416250236908, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_44", - "dg": { - "magnitude": 3.9087795139256194, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.1220083141186494, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - }, - { - "ligand": "ejm_47", - "dg": { - "magnitude": 0.6973495375878707, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dg_uncertainty": { - "magnitude": 0.14354261821276465, - "unit": "kilocalories_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "system_group": "jacs_set", - "system_name": "tyk2", - "source": "MLE" - } - ], - "ddg": [ - { - "ligand_a": "CAT-17f", - "ligand_b": "CAT-17c", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.5157715612541054, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3275227735764819, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 15.489449582746605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.433609587634141, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.774217586490748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 15.726111323334957, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.807151007293454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.711329110005405, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.06022413075560212, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06564996181285619, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07832426671759135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.057903501794677584, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.068033625984856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06114399021708491, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13473457145534504, - 0.13102407560587656, - 0.12850183346495803 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1397569775677698, - 0.14012816907619338, - 0.14038354400431255 - ], - "complex_smallest_replica_mixing": [ - 0.13610662358642972, - 0.13082901554404144, - 0.13382899628252787 - ], - "solvent_smallest_replica_mixing": [ - 0.1385237613751264, - 0.14585439838220424, - 0.1514155712841254 - ], - "complex_equilibration_iterations": [ - 761.0, - 841.0, - 1461.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 522.6908569335938, - 474.9145812988281, - 249.581787109375 - ], - "solvent_production_iterations": [ - 1016.3099365234375, - 785.2911987304688, - 906.8037719726562 - ] - }, - { - "ligand_a": "CAT-13k", - "ligand_b": "CAT-4b", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.1098092074669559, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.33097198406463496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.219464730351536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.712847628666665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.51642164452189, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 18.717461671106886, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.040099064298804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.020600890535267, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6672193410965058, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5266157888135864, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5539613691758526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.44327866132094607, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.42617659839687355, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.40897270213348064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1617824382182822, - 0.16958709988731388, - 0.18469686639823385 - ], - "solvent_smallest_mbar_overlaps": [ - 0.19522140186832593, - 0.18799295695494794, - 0.18633402891970857 - ], - "complex_smallest_replica_mixing": [ - 0.0966933867735471, - 0.0734295415959253, - 0.0989010989010989 - ], - "solvent_smallest_replica_mixing": [ - 0.11552072800808898, - 0.10237613751263903, - 0.09732052578361981 - ], - "complex_equilibration_iterations": [ - 1001.0, - 821.0, - 361.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 285.8722229003906, - 521.8156127929688, - 405.8648681640625 - ], - "solvent_production_iterations": [ - 1081.5538330078125, - 1114.63623046875, - 1201.266845703125 - ] - }, - { - "ligand_a": "CAT-4m", - "ligand_b": "CAT-4p", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.12644217096982047, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.15914590297032322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.095364769877907, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.283980898362489, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.483932049792615, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.403446915332777, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.407431904077168, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.431725411532526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3202718430868361, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.31309030427665563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4431711329355421, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.26864406575605926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29429333658607315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2662886226889598, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16476169824409279, - 0.1704101051717632, - 0.17042805669884264 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1843308121827615, - 0.18275151811710053, - 0.18197009011714493 - ], - "complex_smallest_replica_mixing": [ - 0.12716763005780346, - 0.12200282087447109, - 0.12928759894459102 - ], - "solvent_smallest_replica_mixing": [ - 0.1514155712841254, - 0.15091001011122346, - 0.14560161779575329 - ], - "complex_equilibration_iterations": [ - 961.0, - 581.0, - 1241.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 671.5615234375, - 709.2400512695312, - 371.5513916015625 - ], - "solvent_production_iterations": [ - 981.8802490234375, - 866.76513671875, - 971.7722778320312 - ] - }, - { - "ligand_a": "CAT-13o", - "ligand_b": "CAT-13f", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.5586936427670328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.288396884799803, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.2519905055365084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.7974505227601387, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.258165681630934, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.620250362425822, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.9134134746748246, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.450023801128031, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0111432365374255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.10757463929662, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7975600442831792, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6646035319857668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6154208596353246, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6526116326533227, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1210282839112416, - 0.12519897563564908, - 0.11136775097492536 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13513618715029294, - 0.13049128185236944, - 0.12920785189104367 - ], - "complex_smallest_replica_mixing": [ - 0.04245283018867924, - 0.038950715421303655, - 0.03166421207658321 - ], - "solvent_smallest_replica_mixing": [ - 0.050050556117290194, - 0.048281092012133466, - 0.05030959752321981 - ], - "complex_equilibration_iterations": [ - 621.0, - 741.0, - 641.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 510.4614562988281, - 351.7212219238281, - 586.0919799804688 - ], - "solvent_production_iterations": [ - 1028.4007568359375, - 1110.9639892578125, - 1026.6376953125 - ] - }, - { - "ligand_a": "CAT-24", - "ligand_b": "CAT-17i", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.3939335296327435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.35913139657015486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.410092793706026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.815528134559652, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.667672472564258, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -7.668121567130487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.658259880016247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.7487125425814325, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.29405123222178653, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.256936012419172, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2801381078853223, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.21843742098115543, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24838216199486698, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20691078453784914, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12898136229582638, - 0.13647844861815348, - 0.13597542829339673 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14699187244203096, - 0.14800436973407502, - 0.14809342871833378 - ], - "complex_smallest_replica_mixing": [ - 0.09842249657064472, - 0.09779706275033379, - 0.08119079837618404 - ], - "solvent_smallest_replica_mixing": [ - 0.10490394337714863, - 0.09711643090315561, - 0.10161779575328615 - ], - "complex_equilibration_iterations": [ - 541.0, - 501.0, - 521.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 161.0, - 21.0 - ], - "complex_production_iterations": [ - 609.2646484375, - 569.9132690429688, - 675.4486083984375 - ], - "solvent_production_iterations": [ - 968.0909423828125, - 734.3433837890625, - 1015.689697265625 - ] - }, - { - "ligand_a": "CAT-4n", - "ligand_b": "CAT-4i", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.1696105785831818, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7410331884835494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -31.600879253994666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -31.62068092177276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -33.1768758498031, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -33.23409366984743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -33.387021596774794, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -33.286152494697845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.22149752865253702, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16250145354572115, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23817920488289268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.24305389365885668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23182835586525402, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21889517038103493, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17503650340240995, - 0.18217164680436992, - 0.17827470144039712 - ], - "solvent_smallest_mbar_overlaps": [ - 0.19208149610481076, - 0.19140499179642298, - 0.19398888404571082 - ], - "complex_smallest_replica_mixing": [ - 0.1547085201793722, - 0.1651017214397496, - 0.11007702182284981 - ], - "solvent_smallest_replica_mixing": [ - 0.1306875631951466, - 0.13303477344573236, - 0.14130434782608695 - ], - "complex_equilibration_iterations": [ - 661.0, - 721.0, - 441.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 101.0, - 21.0 - ], - "complex_production_iterations": [ - 466.14697265625, - 502.0844421386719, - 679.359130859375 - ], - "solvent_production_iterations": [ - 890.17724609375, - 1039.2388916015625, - 1105.4927978515625 - ] - }, - { - "ligand_a": "CAT-13j", - "ligand_b": "CAT-13m", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.7605989375513502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.18880965204608263, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -53.1321029280716, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -52.71166320227318, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -52.768358778918596, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -52.15197117905109, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -52.078673274107544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -52.09968364345071, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.17466299845020541, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21768248836085846, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20957153887811286, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.15960622557154572, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1453838636783865, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14422281044473817, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.18155634620011166, - 0.1826369500685236, - 0.18329612675033777 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1819765728794282, - 0.18149020011442515, - 0.18432609092058228 - ], - "complex_smallest_replica_mixing": [ - 0.1592128801431127, - 0.1738703339882122, - 0.16838046272493573 - ], - "solvent_smallest_replica_mixing": [ - 0.1686046511627907, - 0.17105263157894737, - 0.17438764643237487 - ], - "complex_equilibration_iterations": [ - 881.0, - 981.0, - 1221.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 121.0 - ], - "complex_production_iterations": [ - 734.372802734375, - 441.59051513671875, - 416.9293518066406 - ], - "solvent_production_iterations": [ - 951.600830078125, - 1137.0364990234375, - 1060.21484375 - ] - }, - { - "ligand_a": "CAT-4m", - "ligand_b": "CAT-13k", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.5704072558585409, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.0734129833929462, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -19.831678028335748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -19.82224490552993, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -19.873849173372502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -20.330886444984774, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -20.406383925961684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -20.501723503867332, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2647514170298802, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2851029618516481, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2993514973967664, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2551647605756361, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2569133911986555, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24935482893977548, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.19919750090588667, - 0.19253397298694747, - 0.19681516684527764 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1979672561907607, - 0.19491110744276968, - 0.19921544869173055 - ], - "complex_smallest_replica_mixing": [ - 0.15751211631663975, - 0.1426654740608229, - 0.14884393063583815 - ], - "solvent_smallest_replica_mixing": [ - 0.15091001011122346, - 0.1567926455566905, - 0.16253791708796764 - ], - "complex_equilibration_iterations": [ - 761.0, - 881.0, - 961.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 613.3428344726562, - 515.4943237304688, - 450.6373596191406 - ], - "solvent_production_iterations": [ - 1060.2724609375, - 1072.1217041015625, - 1055.57373046875 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-17h", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -2.131694865459922, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.34933282463473275, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 10.525994104115385, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.126829821168043, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.685427670095118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 12.277525001325966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 12.1541303547603, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 12.301680835672045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2878206879504125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22780260815512407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.352801327619502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.28953020294101534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24777524653737118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25117893096271166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15766297211488936, - 0.1585568827495179, - 0.15399636909605205 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16594436250972563, - 0.16069459084999746, - 0.1629371213665515 - ], - "complex_smallest_replica_mixing": [ - 0.08986928104575163, - 0.0952914798206278, - 0.10244988864142539 - ], - "solvent_smallest_replica_mixing": [ - 0.09630940343781598, - 0.08190091001011122, - 0.07977059436913451 - ], - "complex_equilibration_iterations": [ - 1081.0, - 661.0, - 1101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 515.7862548828125, - 740.5856323242188, - 412.8804931640625 - ], - "solvent_production_iterations": [ - 891.7883911132812, - 1165.8197021484375, - 1164.835693359375 - ] - }, - { - "ligand_a": "CAT-17f", - "ligand_b": "CAT-17d", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.202158346634448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.36847721572135034, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.759590372370166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.816363685918842, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.022194329196324, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -7.714376051703644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.829194284683085, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.6610530910019445, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.08283330729489564, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13793596582060072, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10380802530587069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.11918411022400029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1267327533515309, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12399570473656665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12823333426187003, - 0.13681663775198413, - 0.13449949698200037 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12809485363825612, - 0.12731883995740556, - 0.13266449709134326 - ], - "complex_smallest_replica_mixing": [ - 0.12229862475442044, - 0.11007237635705669, - 0.13159675236806495 - ], - "solvent_smallest_replica_mixing": [ - 0.1027689030883919, - 0.09504550050556117, - 0.1122345803842265 - ], - "complex_equilibration_iterations": [ - 981.0, - 341.0, - 521.0 - ], - "solvent_equilibration_iterations": [ - 121.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 498.3290710449219, - 580.489501953125, - 648.5698852539062 - ], - "solvent_production_iterations": [ - 992.7398071289062, - 891.0255126953125, - 944.8896484375 - ] - }, - { - "ligand_a": "CAT-13d", - "ligand_b": "CAT-13a", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.413688357191794, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20590875074161522, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -5.778426920793426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.55710637361044, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.275907064927105, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -6.935912661706071, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.958815877507759, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.9577768916925224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3295307116327873, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2306058873066979, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21942192628356896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.20492124287626037, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2234256317385728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21870707353480182, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11793252530748259, - 0.1272732101045497, - 0.12892368823188788 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12067093662262116, - 0.1196885678378305, - 0.1205073023452229 - ], - "complex_smallest_replica_mixing": [ - 0.08472553699284009, - 0.0960388639760837, - 0.07595993322203673 - ], - "solvent_smallest_replica_mixing": [ - 0.09049544994944388, - 0.0888661899897855, - 0.0991965389369592 - ], - "complex_equilibration_iterations": [ - 1161.0, - 661.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 381.0 - ], - "complex_production_iterations": [ - 243.8708038330078, - 515.1611938476562, - 556.5043334960938 - ], - "solvent_production_iterations": [ - 813.3289794921875, - 774.772216796875, - 857.9935913085938 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-13o", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.7105036320107843, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6959290762703092, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 16.880061992369498, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.757340862167254, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.058986162133614, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 16.225849851657344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.105854014568152, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.23317425441252, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5581239484004359, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3129300109284302, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4646250726689029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3917726286976964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3359247368111531, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.31028694546083263, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11495562618336196, - 0.07722692720625346, - 0.11170540717868595 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13354399400520672, - 0.12936816250417524, - 0.12813438014355263 - ], - "complex_smallest_replica_mixing": [ - 0.04520697167755991, - 0.01855287569573284, - 0.03938584779706275 - ], - "solvent_smallest_replica_mixing": [ - 0.060414560161779575, - 0.05535894843276037, - 0.05813953488372093 - ], - "complex_equilibration_iterations": [ - 1081.0, - 921.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 288.1884765625, - 606.386474609375, - 449.6556701660156 - ], - "solvent_production_iterations": [ - 857.6175537109375, - 1087.2744140625, - 1240.287353515625 - ] - }, - { - "ligand_a": "CAT-17g", - "ligand_b": "CAT-17i", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.296075009183859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.18976972619363755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -17.822049860691397, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.261063331889346, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.114004032928968, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -16.816521464764733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.795551521356405, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.696819211837003, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.13157350917446475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1438861517272852, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16939155489526725, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.11872872627278636, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13285074012379725, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11439890511825623, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1535974758736602, - 0.15259223757648552, - 0.14955335178811552 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1581552940014023, - 0.15774826266468944, - 0.15849668248655488 - ], - "complex_smallest_replica_mixing": [ - 0.13718291054739654, - 0.1382783882783883, - 0.11845102505694761 - ], - "solvent_smallest_replica_mixing": [ - 0.14147088866189989, - 0.141051567239636, - 0.1506572295247725 - ], - "complex_equilibration_iterations": [ - 501.0, - 361.0, - 1121.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 697.61865234375, - 552.6366577148438, - 381.41717529296875 - ], - "solvent_production_iterations": [ - 946.5020751953125, - 813.5267944335938, - 1067.2945556640625 - ] - }, - { - "ligand_a": "CAT-4m", - "ligand_b": "CAT-4j", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.573087379103633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.23344353598676829, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.299772076906206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.859333465707486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.661844967542098, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 5.038982725207133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.996858629192845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.065847018444912, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.0779278409350767, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0901904635620866, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09133951363599381, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.08021207994663616, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09252740446680953, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09464582782496576, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1044916804952213, - 0.10091697658740222, - 0.10375059782505856 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10306454332892521, - 0.10284011205646736, - 0.10430325496021092 - ], - "complex_smallest_replica_mixing": [ - 0.09449311639549436, - 0.10857321652065081, - 0.10155350978135788 - ], - "solvent_smallest_replica_mixing": [ - 0.09833164812942366, - 0.09908998988877654, - 0.10793731041456016 - ], - "complex_equilibration_iterations": [ - 401.0, - 401.0, - 261.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 776.9115600585938, - 417.5081787109375, - 494.7043151855469 - ], - "solvent_production_iterations": [ - 1203.6795654296875, - 885.4151611328125, - 887.12109375 - ] - }, - { - "ligand_a": "CAT-17b", - "ligand_b": "CAT-13h", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 2.1984723617009045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.40249979924026036, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 13.703997061812563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.385943814850812, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.542421776240674, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 11.852706281888008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 12.250720059326268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.93351922658706, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.617204049925274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7383014008448632, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.659312665654069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4577352682586723, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5110145174208919, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4818359613736069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1625390847049248, - 0.16178378843791377, - 0.17159719091312733 - ], - "solvent_smallest_mbar_overlaps": [ - 0.18006033253361609, - 0.17852966091127823, - 0.18938636084505975 - ], - "complex_smallest_replica_mixing": [ - 0.08087291399229782, - 0.06590574374079529, - 0.08697632058287796 - ], - "solvent_smallest_replica_mixing": [ - 0.0859453993933266, - 0.09805924412665985, - 0.09984833164812942 - ], - "complex_equilibration_iterations": [ - 441.0, - 641.0, - 901.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 750.8253784179688, - 499.3338623046875, - 444.4986572265625 - ], - "solvent_production_iterations": [ - 926.2702026367188, - 930.2645874023438, - 1046.82275390625 - ] - }, - { - "ligand_a": "CAT-13b", - "ligand_b": "CAT-13a", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.5718105436917167, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2453004021032351, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.721745142805293, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.364166845212904, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.164515224081196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.921771034908134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.7282974026783515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.88492714343776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1884782464550167, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18472040933156475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.180959801766911, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.13159421234637933, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1276798274110473, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1290449614165137, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08950305772480048, - 0.09293488676477002, - 0.08739932540059815 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10963654770754527, - 0.11220703058306747, - 0.10735258793658034 - ], - "complex_smallest_replica_mixing": [ - 0.0555198973042362, - 0.07629107981220658, - 0.06521739130434782 - ], - "solvent_smallest_replica_mixing": [ - 0.09277047522750252, - 0.09529828109201213, - 0.09442724458204334 - ], - "complex_equilibration_iterations": [ - 441.0, - 721.0, - 481.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 560.2833251953125, - 638.0753173828125, - 601.7605590820312 - ], - "solvent_production_iterations": [ - 828.3726196289062, - 889.5037841796875, - 849.7766723632812 - ] - }, - { - "ligand_a": "CAT-4a", - "ligand_b": "CAT-4l", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.255223564305524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.39210253009154084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 57.082729227384775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 57.06548508366645, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 56.24300024579993, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 55.52734603090779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 55.560858588751735, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 55.53733924427505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.15766378368429626, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17588978113820483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1255121450548227, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.14122444349768815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15773159537350526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14707283336858254, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14400257086419865, - 0.14806887741985944, - 0.1486652268657556 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15544160427945605, - 0.15363320493026225, - 0.15393217170185508 - ], - "complex_smallest_replica_mixing": [ - 0.13139059304703476, - 0.13075880758807587, - 0.1260096930533118 - ], - "solvent_smallest_replica_mixing": [ - 0.11678463094034378, - 0.12714863498483317, - 0.1268958543983822 - ], - "complex_equilibration_iterations": [ - 1021.0, - 1261.0, - 761.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 337.5783386230469, - 294.8083801269531, - 646.411865234375 - ], - "solvent_production_iterations": [ - 1020.162841796875, - 898.5067749023438, - 1054.8050537109375 - ] - }, - { - "ligand_a": "CAT-4b", - "ligand_b": "CAT-4d", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.6424090668305524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3195573787463278, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 4.2921787952025365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.6367340462089075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.6072247837278155, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.169558569264669, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.2686455648469597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.170706290535973, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2642602621938046, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12694151541209742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16814434990502525, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.09982053522441306, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09948221092014668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09944934308659463, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10350701199682173, - 0.10140716469315787, - 0.10108647606764813 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09890995880850702, - 0.0987732117139413, - 0.09992869816076304 - ], - "complex_smallest_replica_mixing": [ - 0.08398821218074656, - 0.08638583638583638, - 0.07777036048064086 - ], - "solvent_smallest_replica_mixing": [ - 0.09833164812942366, - 0.09024266936299292, - 0.08998988877654196 - ], - "complex_equilibration_iterations": [ - 981.0, - 361.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 353.12005615234375, - 848.2689208984375, - 727.1091918945312 - ], - "solvent_production_iterations": [ - 961.1056518554688, - 1005.7044677734375, - 962.091552734375 - ] - }, - { - "ligand_a": "CAT-4n", - "ligand_b": "CAT-4p", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.10952988386907236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.14889846700172382, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.5316540420856475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.583335704494262, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.254905539125432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.296111513075702, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.383472121445269, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.361721999577151, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.443512585223373, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.37512337303952836, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3105698065107317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.27763304826116575, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29399760061585417, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2635539187249055, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.21008416308650157, - 0.2053589909132753, - 0.21883159429968568 - ], - "solvent_smallest_mbar_overlaps": [ - 0.2058583942424939, - 0.20826810797525555, - 0.20748620200243584 - ], - "complex_smallest_replica_mixing": [ - 0.17124105011933174, - 0.1599229287090559, - 0.1779964221824687 - ], - "solvent_smallest_replica_mixing": [ - 0.14635995955510617, - 0.1673407482305359, - 0.16076845298281092 - ], - "complex_equilibration_iterations": [ - 1161.0, - 961.0, - 881.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 344.62664794921875, - 548.19970703125, - 625.1312866210938 - ], - "solvent_production_iterations": [ - 1053.183837890625, - 919.469970703125, - 1130.38623046875 - ] - }, - { - "ligand_a": "CAT-13e", - "ligand_b": "CAT-13a", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.6469842619390436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.1418413246055117, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -8.988506684171718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.081813582949335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.277619732009478, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -9.27765444494675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.321154735995197, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.690083604005713, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.33247606883726727, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3343278197978493, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3518776262788751, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3079811396037157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2631437941086239, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25756761579292803, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11680596145033983, - 0.10966403245640398, - 0.1300896086271095 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11577599616887557, - 0.11803998660140072, - 0.10999698865176721 - ], - "complex_smallest_replica_mixing": [ - 0.04773156899810964, - 0.037037037037037035, - 0.0837245696400626 - ], - "solvent_smallest_replica_mixing": [ - 0.05358948432760364, - 0.059403437815975735, - 0.06572295247724974 - ], - "complex_equilibration_iterations": [ - 941.0, - 1081.0, - 721.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 379.7926940917969, - 531.1176147460938, - 473.7681579589844 - ], - "solvent_production_iterations": [ - 1021.3966064453125, - 1056.013427734375, - 1203.9013671875 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-13f", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.3913234038137574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5313670691246417, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 11.313973101693604, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.690345856636705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.95118248317024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 10.48401939281291, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.522425421801243, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.775086415445124, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4427755497971435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2886072681168124, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.44497179071730353, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5192966977479149, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41166969725386876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3954827771198972, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08043004579588123, - 0.08475735563446977, - 0.09809909727774742 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10991540021263052, - 0.11193553117869186, - 0.1145715949348499 - ], - "complex_smallest_replica_mixing": [ - 0.022431729518855657, - 0.020218228498074454, - 0.03945371775417299 - ], - "solvent_smallest_replica_mixing": [ - 0.042467138523761376, - 0.041708796764408494, - 0.03968655207280081 - ], - "complex_equilibration_iterations": [ - 461.0, - 441.0, - 681.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 510.4932861328125, - 532.5256958007812, - 583.9077758789062 - ], - "solvent_production_iterations": [ - 572.0797729492188, - 999.3054809570312, - 993.7266845703125 - ] - }, - { - "ligand_a": "CAT-13h", - "ligand_b": "CAT-17a", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -2.0607642669310557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4117152691221001, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -10.26571960309102, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.05764469584237, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.89210313502075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -8.503097897689123, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.481166455929078, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.048910279542776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.32059827509236133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.28220818588996543, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.286590991706049, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1999606250396449, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23645984893776492, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.188561016734498, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12963514755750638, - 0.13285526864578365, - 0.13169566152860093 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15064691029807403, - 0.14957086948722415, - 0.1495546105486482 - ], - "complex_smallest_replica_mixing": [ - 0.07578875171467764, - 0.10361613351877608, - 0.09325108853410741 - ], - "solvent_smallest_replica_mixing": [ - 0.10540950455005056, - 0.1172901921132457, - 0.10995955510616785 - ], - "complex_equilibration_iterations": [ - 541.0, - 561.0, - 621.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 574.94140625, - 813.0162353515625, - 684.2124633789062 - ], - "solvent_production_iterations": [ - 1067.20654296875, - 759.1656494140625, - 1200.497802734375 - ] - }, - { - "ligand_a": "CAT-13k", - "ligand_b": "CAT-4d", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.6221915206061368, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3904655585715326, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 22.384501517496485, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.524033175011763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.65468995431746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 22.791594905597368, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.92141314649493, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.716791156551814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8522447107353182, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5767155103888514, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6333778680541523, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5793893438704956, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5908135317502096, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5794295718470194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09590134734580064, - 0.08709819641294604, - 0.09964740796596949 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14486585103860908, - 0.1419147676138525, - 0.14466346841332633 - ], - "complex_smallest_replica_mixing": [ - 0.022253129346314324, - 0.02023121387283237, - 0.021354933726067747 - ], - "solvent_smallest_replica_mixing": [ - 0.05490296220633299, - 0.05055611729019211, - 0.055005213764337854 - ], - "complex_equilibration_iterations": [ - 561.0, - 961.0, - 641.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 278.55242919921875, - 531.6461181640625, - 528.9066162109375 - ], - "solvent_production_iterations": [ - 1018.4357299804688, - 997.2987670898438, - 1001.9400024414062 - ] - }, - { - "ligand_a": "CAT-4a", - "ligand_b": "CAT-4k", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.61874237863762, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.43119053052068346, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -28.050760599794597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -28.745398130391056, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -29.084568308753234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -30.24384156555783, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.280704596390585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.212408012903328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.04769390208152944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05199810022247064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09451189388551805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0628128591786411, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06840813720295354, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08075292191357222, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12954348957652848, - 0.13448599102842154, - 0.14209273543554274 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1451201327491668, - 0.14659587530447374, - 0.14720963566986392 - ], - "complex_smallest_replica_mixing": [ - 0.12911301859799715, - 0.1386066763425254, - 0.14450867052023122 - ], - "solvent_smallest_replica_mixing": [ - 0.14453524004085802, - 0.1468655207280081, - 0.15596562184024268 - ], - "complex_equilibration_iterations": [ - 601.0, - 621.0, - 961.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 679.4807739257812, - 657.931884765625, - 244.3984375 - ], - "solvent_production_iterations": [ - 1231.8072509765625, - 1066.9176025390625, - 823.0596923828125 - ] - }, - { - "ligand_a": "CAT-4k", - "ligand_b": "CAT-4j", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.46077361180213217, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.22220331129247262, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 15.913655351051768, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.22320391705247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.44138307606847, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 16.709214656526964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.58805379533872, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.663294727713428, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.12622375304584785, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10337716735960001, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1502514409116465, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10367146969199256, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11269481811067118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10282155177891174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16252071242871846, - 0.15842587051656565, - 0.1604483030677982 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1708214907234362, - 0.17160051974819732, - 0.17068320379136487 - ], - "complex_smallest_replica_mixing": [ - 0.1731748726655348, - 0.17043222003929273, - 0.163447782546495 - ], - "solvent_smallest_replica_mixing": [ - 0.17745197168857432, - 0.17492416582406473, - 0.1769464105156724 - ], - "complex_equilibration_iterations": [ - 821.0, - 981.0, - 601.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 541.0464477539062, - 489.0168762207031, - 241.67613220214844 - ], - "solvent_production_iterations": [ - 1100.265380859375, - 872.9381103515625, - 1138.1558837890625 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-13c", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.16657021823722573, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09339474276778051, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.782046015717811, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.8652327438886145, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.648396382528408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.896012514501681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.937162569424724, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.962210712920106, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.26720241906211856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.28279256196044633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2859808050723199, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.23257136182407245, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22718352060168256, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21764287429034734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09307928287063814, - 0.08938588475641061, - 0.08997300733223663 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0955189132752789, - 0.0979937241632386, - 0.09792526198880819 - ], - "complex_smallest_replica_mixing": [ - 0.06503579952267304, - 0.0476878612716763, - 0.04189435336976321 - ], - "solvent_smallest_replica_mixing": [ - 0.06673407482305359, - 0.063585291113381, - 0.06698685540950455 - ], - "complex_equilibration_iterations": [ - 1161.0, - 961.0, - 901.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 446.2373046875, - 385.3260192871094, - 530.3788452148438 - ], - "solvent_production_iterations": [ - 966.476806640625, - 992.6173706054688, - 1117.995361328125 - ] - }, - { - "ligand_a": "CAT-24", - "ligand_b": "CAT-17d", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 3.822322706024802, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.301036888335268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.036458072685601, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.338916036991141, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.676178153375113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.7893979533775528, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.7958710491952572, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9993151424046387, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.29667120780978684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25009490831150666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29649737078299854, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2921533091521508, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3291798229332055, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.28506650661501953, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11468693709279079, - 0.1159937799395256, - 0.11391791802608953 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10637248544431736, - 0.1059024170199284, - 0.10514367586049421 - ], - "complex_smallest_replica_mixing": [ - 0.07404795486600846, - 0.07263751763046544, - 0.0824775353016688 - ], - "solvent_smallest_replica_mixing": [ - 0.03881511746680286, - 0.04499494438827098, - 0.03488372093023256 - ], - "complex_equilibration_iterations": [ - 581.0, - 581.0, - 441.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 545.2073974609375, - 718.7301635742188, - 579.1203002929688 - ], - "solvent_production_iterations": [ - 1074.0645751953125, - 874.00146484375, - 1041.6358642578125 - ] - }, - { - "ligand_a": "CAT-13n", - "ligand_b": "CAT-13j", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.2444031162799973, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.19678788364702135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 82.99733541243333, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 82.51572128182062, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 82.76811014661585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 84.00446235302412, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 83.99751582976661, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 84.01239800691904, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.07193184182741207, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06448944693854426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05228800369255141, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06511311008499605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06386160102060048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06545221694274284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1318820801624405, - 0.1340341837914153, - 0.13485652046057617 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13643013189122422, - 0.13574389489032543, - 0.13614970673622126 - ], - "complex_smallest_replica_mixing": [ - 0.13509749303621169, - 0.1346153846153846, - 0.13516896120150187 - ], - "solvent_smallest_replica_mixing": [ - 0.13801820020222447, - 0.13549039433771487, - 0.13776541961577352 - ], - "complex_equilibration_iterations": [ - 1281.0, - 1141.0, - 401.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 419.4621887207031, - 431.7989501953125, - 795.248291015625 - ], - "solvent_production_iterations": [ - 1095.493408203125, - 1025.753173828125, - 987.4725952148438 - ] - }, - { - "ligand_a": "CAT-17g", - "ligand_b": "CAT-17e", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.5894747223699999, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.07167273817030226, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.39817735575310065, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5092654338182913, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.44391997530414073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.042731633860404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.106221208966817, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9708340891583118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.28628147508137297, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2673325934507605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20598841920969851, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.15490700933484583, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14711698217605637, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1613048488253005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13196866033834292, - 0.11631734292605198, - 0.11772201948642291 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12159941640165382, - 0.12442028597208399, - 0.12210993153040835 - ], - "complex_smallest_replica_mixing": [ - 0.09075723830734966, - 0.07400932400932402, - 0.09115805946791862 - ], - "solvent_smallest_replica_mixing": [ - 0.1064206268958544, - 0.10212335692618807, - 0.09327603640040445 - ], - "complex_equilibration_iterations": [ - 1101.0, - 1141.0, - 721.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 273.8832092285156, - 331.23297119140625, - 671.19921875 - ], - "solvent_production_iterations": [ - 987.2774658203125, - 1093.91748046875, - 1034.1868896484375 - ] - }, - { - "ligand_a": "CAT-13b", - "ligand_b": "CAT-13c", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.6890066946182758, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.8815739003119825, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.4175349669013095, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.5056203885386026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.081098188956151, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.1627237108390758, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.9094924410489, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.865017308653259, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2734566696749565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1996856311481329, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2027870761834748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16257087547915927, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14646973773328212, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17663706700755363, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11485325442455996, - 0.11719311078452536, - 0.10846498727752311 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14289106334162502, - 0.13510469697725938, - 0.14154879707947857 - ], - "complex_smallest_replica_mixing": [ - 0.08128544423440454, - 0.09072249589490969, - 0.06988873435326842 - ], - "solvent_smallest_replica_mixing": [ - 0.11526794742163801, - 0.11880687563195147, - 0.11425682507583418 - ], - "complex_equilibration_iterations": [ - 941.0, - 781.0, - 561.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 340.3224792480469, - 456.1133728027344, - 731.1613159179688 - ], - "solvent_production_iterations": [ - 880.3309326171875, - 971.9192504882812, - 778.9052124023438 - ] - }, - { - "ligand_a": "CAT-13j", - "ligand_b": "CAT-4i", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.5048545845781578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.27627168544106223, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.2052276515522, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.594710973651925, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.8082371233033867, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.907127210079459, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.020743688540796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.1948686036217295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2746013965847388, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22386479269470297, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20333735741233758, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.24111226241481407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26545314428209127, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26530117424039584, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17862078533343181, - 0.17526704410752295, - 0.17396360105608 - ], - "solvent_smallest_mbar_overlaps": [ - 0.18057633441895385, - 0.18205905926488206, - 0.18396767769596345 - ], - "complex_smallest_replica_mixing": [ - 0.1375176304654443, - 0.13222849083215796, - 0.11274509803921569 - ], - "solvent_smallest_replica_mixing": [ - 0.14534883720930233, - 0.13661899897854954, - 0.13953488372093023 - ], - "complex_equilibration_iterations": [ - 581.0, - 581.0, - 1081.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 542.52294921875, - 692.5772705078125, - 625.5131225585938 - ], - "solvent_production_iterations": [ - 1081.7559814453125, - 922.0751342773438, - 915.9187622070312 - ] - }, - { - "ligand_a": "CAT-4c", - "ligand_b": "CAT-4d", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.192766954485968, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.37831403430975297, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.2732730919209971, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.3289499612027098, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.0850818835140563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.3384883954922328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.4764078100630506, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.29410786762457597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.38018275295875276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2773957722149236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.42204378722724295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4653708055445963, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3732408187575542, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3945021212417335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12117220627457059, - 0.11936653298837666, - 0.127981693097331 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1272220514319999, - 0.1340069999248027, - 0.13248275216612473 - ], - "complex_smallest_replica_mixing": [ - 0.05287569573283859, - 0.03313696612665685, - 0.05436337625178827 - ], - "solvent_smallest_replica_mixing": [ - 0.07684529828109202, - 0.07987866531850354, - 0.07830551989730423 - ], - "complex_equilibration_iterations": [ - 921.0, - 641.0, - 601.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 441.0 - ], - "complex_production_iterations": [ - 331.0421142578125, - 690.8578491210938, - 684.6844482421875 - ], - "solvent_production_iterations": [ - 793.6322021484375, - 1098.853271484375, - 924.9317626953125 - ] - }, - { - "ligand_a": "CAT-13d", - "ligand_b": "CAT-17a", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.3248696995218011, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.05778551112310089, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.5348263354265234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6300627823959454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6401040487958221, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.939843835068815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8811469916879078, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9586114384269717, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.12570325976549068, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.182878230380737, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18980030996110064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.07946544734587799, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08644816111127639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07493236146492897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13033297707946406, - 0.13211507187421856, - 0.1342625701575574 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1301084698679013, - 0.12800750680848502, - 0.12864742213673747 - ], - "complex_smallest_replica_mixing": [ - 0.11084624553039332, - 0.08956276445698166, - 0.09210526315789473 - ], - "solvent_smallest_replica_mixing": [ - 0.11198179979777553, - 0.11899897854954035, - 0.10717896865520728 - ], - "complex_equilibration_iterations": [ - 321.0, - 581.0, - 1581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 608.8004150390625, - 300.58154296875, - 194.72654724121094 - ], - "solvent_production_iterations": [ - 1085.86572265625, - 913.81884765625, - 1235.945556640625 - ] - }, - { - "ligand_a": "CAT-13d", - "ligand_b": "CAT-17h", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.4778777045412701, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08624352359114672, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 5.654277021338174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.658114374577369, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.748684182085329, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 5.117641042745725, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.299865044798574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.209936376832766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.0852795842150132, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07442127944748124, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06337200499451731, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06516967723404929, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.074831797153128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06199587464400999, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1303269336725214, - 0.13404753763954622, - 0.13216591674444422 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1417554686256473, - 0.14247931413168402, - 0.14118611315681823 - ], - "complex_smallest_replica_mixing": [ - 0.13983050847457626, - 0.14411366711772666, - 0.14921976592977892 - ], - "solvent_smallest_replica_mixing": [ - 0.1435793731041456, - 0.15470171890798787, - 0.14620653319283455 - ], - "complex_equilibration_iterations": [ - 701.0, - 521.0, - 461.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 101.0 - ], - "complex_production_iterations": [ - 328.0807800292969, - 515.83837890625, - 638.4922485351562 - ], - "solvent_production_iterations": [ - 933.0465087890625, - 753.3948364257812, - 1086.078369140625 - ] - }, - { - "ligand_a": "CAT-4j", - "ligand_b": "CAT-4o", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.5626911233853162, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.03182506325017936, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 7.443167135926407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.440072531418436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.508116733494119, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 8.03014540835677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.030370773421547, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.018913589216591, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.03365038174139094, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03092665941764697, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.029237099562273057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.026296206699422515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02362323724725116, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.027589812333484415, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09912641918750681, - 0.0988015318375491, - 0.0991041676609972 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10659134832710267, - 0.10603371230296985, - 0.10588153173831696 - ], - "complex_smallest_replica_mixing": [ - 0.10434056761268781, - 0.09608378870673953, - 0.09056761268781302 - ], - "solvent_smallest_replica_mixing": [ - 0.11324570273003033, - 0.10490394337714863, - 0.10338725985844287 - ], - "complex_equilibration_iterations": [ - 801.0, - 901.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 289.1194763183594, - 377.9366760253906, - 393.5983581542969 - ], - "solvent_production_iterations": [ - 1009.9226684570312, - 1202.9061279296875, - 904.1265258789062 - ] - }, - { - "ligand_a": "CAT-17i", - "ligand_b": "CAT-17c", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.02254747350598496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.16666371903492994, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.0543494509199522, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.385513407691284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.421932915960208, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.2354798366522157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.277073010265392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.281600507135882, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.177123027672819, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18363794921262772, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19192965123237968, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1757230575102659, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21545762952050024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17830389757002277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17128164237965152, - 0.16995296646323232, - 0.17345982224466894 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17889656580874783, - 0.17998675966621253, - 0.18019063858817658 - ], - "complex_smallest_replica_mixing": [ - 0.1590621039290241, - 0.15784499054820417, - 0.15114235500878734 - ], - "solvent_smallest_replica_mixing": [ - 0.160262891809909, - 0.17037552155771907, - 0.1660768452982811 - ], - "complex_equilibration_iterations": [ - 421.0, - 941.0, - 861.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 561.0, - 21.0 - ], - "complex_production_iterations": [ - 569.9567260742188, - 523.3756713867188, - 498.3940124511719 - ], - "solvent_production_iterations": [ - 1069.8775634765625, - 692.244140625, - 990.4541625976562 - ] - }, - { - "ligand_a": "CAT-13j", - "ligand_b": "CAT-13g", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.10538750018059506, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4148374777896194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 7.020364453910597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.450856279467836, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.456991235636577, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.948220038472008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.759714738102687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.904114691898526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.760585210001437, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7839674816959297, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6963089901324185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9134419458902139, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.797060588508469, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8276042597161676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11167385739063243, - 0.10608504647028032, - 0.1214784538679155 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12085149150729439, - 0.11754683492901778, - 0.1183798209077943 - ], - "complex_smallest_replica_mixing": [ - 0.03189300411522634, - 0.037578288100208766, - 0.033276450511945395 - ], - "solvent_smallest_replica_mixing": [ - 0.038928210313447925, - 0.032355915065722954, - 0.036905965621840245 - ], - "complex_equilibration_iterations": [ - 541.0, - 1041.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 786.3681030273438, - 479.61669921875, - 877.9252319335938 - ], - "solvent_production_iterations": [ - 804.4535522460938, - 1083.26806640625, - 985.6044311523438 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-4p", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.1315428494703603, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.37565057459413814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 15.259917929742361, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.09387242626414, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.392025059771202, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 16.748286952952444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.795280842505644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.596876168730695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.37906221496033676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.38654160275213056, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.39008990868273674, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.44535257445683707, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4348860711394684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.45983163629759854, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09773481039544439, - 0.10898867636333294, - 0.09523739490119623 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09886720240031914, - 0.10157461006701934, - 0.10453824502516423 - ], - "complex_smallest_replica_mixing": [ - 0.028056112224448898, - 0.027576197387518143, - 0.03551912568306011 - ], - "solvent_smallest_replica_mixing": [ - 0.03083923154701719, - 0.029069767441860465, - 0.035636561479869426 - ], - "complex_equilibration_iterations": [ - 1001.0, - 621.0, - 901.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 161.0 - ], - "complex_production_iterations": [ - 440.4429626464844, - 559.5435791015625, - 552.9187622070312 - ], - "solvent_production_iterations": [ - 1050.4803466796875, - 1036.095703125, - 946.1170043945312 - ] - }, - { - "ligand_a": "CAT-4l", - "ligand_b": "CAT-4j", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.674733404651839, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2806807504324257, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -64.11654643516808, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -64.67015578882703, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -64.73972461429591, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -63.81987036760356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -63.87871240327012, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -63.80364385346182, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1654154911234684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15526410087657588, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21767295513931473, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.18476918048350768, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1885284165955955, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1743774041900742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16900864267890053, - 0.16695169769032517, - 0.16532469241542194 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17701737330372122, - 0.175488660562212, - 0.17422305962457305 - ], - "complex_smallest_replica_mixing": [ - 0.15221579961464354, - 0.14368258859784283, - 0.14203612479474548 - ], - "solvent_smallest_replica_mixing": [ - 0.14836567926455566, - 0.1486349848331648, - 0.1430738119312437 - ], - "complex_equilibration_iterations": [ - 961.0, - 701.0, - 781.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 574.7719116210938, - 537.349365234375, - 394.1476745605469 - ], - "solvent_production_iterations": [ - 1063.446533203125, - 952.5875244140625, - 1143.9940185546875 - ] - }, - { - "ligand_a": "CAT-13k", - "ligand_b": "CAT-4o", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.7826012872742822, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1025693871294443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 36.67425087294938, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.45720659606341, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.65161351513447, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 35.85474473376634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.777656032804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.80286635575407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4820742532251429, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5204941043518401, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6706856027145552, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.430557695125028, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4403373190850978, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41249757200094117, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.21731017631213698, - 0.2245087773655467, - 0.22760784857286648 - ], - "solvent_smallest_mbar_overlaps": [ - 0.22337699121945478, - 0.21899782923961425, - 0.2213881444519183 - ], - "complex_smallest_replica_mixing": [ - 0.14418416801292408, - 0.15993537964458804, - 0.14766839378238342 - ], - "solvent_smallest_replica_mixing": [ - 0.13574317492416582, - 0.1514300306435138, - 0.13549039433771487 - ], - "complex_equilibration_iterations": [ - 761.0, - 761.0, - 841.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 553.1220703125, - 435.1286926269531, - 324.60174560546875 - ], - "solvent_production_iterations": [ - 1006.1912841796875, - 993.1602172851562, - 1022.0594482421875 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-13g", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.44261444237860914, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.488031097683443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 9.686234403822114, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.852336993677486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.962715288679354, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 10.092540723869114, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.94811740085727, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.7884718885884, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.35833778346484607, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.42391300609910726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6239623028796009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5755761865490033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5453449378664794, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4890166226316012, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.06550332855228191, - 0.09093900597456979, - 0.08413231810268924 - ], - "solvent_smallest_mbar_overlaps": [ - 0.06816699940611076, - 0.06814008058460769, - 0.07240069900167587 - ], - "complex_smallest_replica_mixing": [ - 0.022617124394184167, - 0.025411061285500747, - 0.026031434184675836 - ], - "solvent_smallest_replica_mixing": [ - 0.015166835187057633, - 0.01870576339737108, - 0.016683518705763397 - ], - "complex_equilibration_iterations": [ - 761.0, - 661.0, - 981.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 408.4378356933594, - 644.3295288085938, - 392.0839538574219 - ], - "solvent_production_iterations": [ - 750.10986328125, - 1096.8953857421875, - 1018.5253295898438 - ] - }, - { - "ligand_a": "CAT-17b", - "ligand_b": "CAT-17e", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 0.27225677784080915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.117657225895666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 27.39929940079142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 27.221819147237344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 27.115125439491024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 26.9604026156458, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.973490668767322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.98558036958423, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.07731454899860483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07849399199769172, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07298129685634779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06564511570370295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06866906033356497, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06430351939438009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13781751968718353, - 0.13641091793403526, - 0.13424650813683445 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14494414524877278, - 0.14389017801086856, - 0.14482660056831856 - ], - "complex_smallest_replica_mixing": [ - 0.14618138424821003, - 0.14620355411954766, - 0.140302066772655 - ], - "solvent_smallest_replica_mixing": [ - 0.13675429726996965, - 0.14964249233912155, - 0.1514155712841254 - ], - "complex_equilibration_iterations": [ - 1161.0, - 761.0, - 741.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 454.5060729980469, - 495.6036071777344, - 613.2587280273438 - ], - "solvent_production_iterations": [ - 1093.7022705078125, - 1013.51025390625, - 1056.502685546875 - ] - }, - { - "ligand_a": "CAT-13g", - "ligand_b": "CAT-4p", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.07088438185459012, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.19028414278673034, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 19.357905220115263, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.250112972446576, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.222604027355814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 19.60352291774583, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.231570952295854, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.208181495439746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8713600051483897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.027846084845684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8816608548401209, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7718123635214236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6839419304645583, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7451680875915957, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11442870031988664, - 0.10351374284855493, - 0.1061838544988862 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12392922309109304, - 0.11964851410103812, - 0.12173665021287779 - ], - "complex_smallest_replica_mixing": [ - 0.03504122497055359, - 0.02401894451962111, - 0.030191458026509573 - ], - "solvent_smallest_replica_mixing": [ - 0.03258602711157456, - 0.03977871443624868, - 0.039363920750782065 - ], - "complex_equilibration_iterations": [ - 301.0, - 521.0, - 641.0 - ], - "solvent_equilibration_iterations": [ - 81.0, - 101.0, - 81.0 - ], - "complex_production_iterations": [ - 511.0680847167969, - 448.837890625, - 552.7289428710938 - ], - "solvent_production_iterations": [ - 1025.69189453125, - 977.0931396484375, - 1132.4486083984375 - ] - }, - { - "ligand_a": "CAT-17i", - "ligand_b": "CAT-17h", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.03932930261245016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11202302289356163, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.290297861232877, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.195914422087442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.03506020591699, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.203257782330671, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.172213567515979, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.263789047228009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.17116786805107037, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1907587789778047, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18673244617713444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.13559677503872083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12828257676272337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14072734328445882, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16932692662022214, - 0.16397871250985216, - 0.16567544277337273 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1719469567731635, - 0.17010631324033437, - 0.17069699086647527 - ], - "complex_smallest_replica_mixing": [ - 0.15743550834597875, - 0.14810017271157166, - 0.16805766312594841 - ], - "solvent_smallest_replica_mixing": [ - 0.1635490394337715, - 0.14989888776541963, - 0.15722952477249746 - ], - "complex_equilibration_iterations": [ - 681.0, - 841.0, - 681.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 576.3677978515625, - 452.64013671875, - 547.2444458007812 - ], - "solvent_production_iterations": [ - 960.9769287109375, - 1076.9781494140625, - 888.6118774414062 - ] - }, - { - "ligand_a": "CAT-13e", - "ligand_b": "CAT-13b", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.6190142082865804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4614421932577746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.6679500168544554, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.3157015330753343, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.812280371711977, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.09154251976365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.772868779195008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.788563247542852, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1946279893934538, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21167437601870548, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21721777670864514, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.22996707288206053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19841466389531953, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19237717327326379, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12304493049316352, - 0.13162755495015116, - 0.13577439959297732 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1266802352518039, - 0.12726446002957278, - 0.13510361110872468 - ], - "complex_smallest_replica_mixing": [ - 0.08819133034379671, - 0.09602194787379972, - 0.10219478737997256 - ], - "solvent_smallest_replica_mixing": [ - 0.10136501516683519, - 0.1018705763397371, - 0.10985247629083246 - ], - "complex_equilibration_iterations": [ - 661.0, - 541.0, - 541.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 101.0 - ], - "complex_production_iterations": [ - 703.4445190429688, - 707.938720703125, - 638.5148315429688 - ], - "solvent_production_iterations": [ - 624.372802734375, - 778.7950439453125, - 995.301025390625 - ] - }, - { - "ligand_a": "CAT-4p", - "ligand_b": "CAT-13m", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -0.14435593953719206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.14555037142262756, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -96.00010616761699, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -96.20105835905409, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -95.95810007449421, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -96.02173968508596, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -95.77917477657763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -95.92528232089019, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2077791150726692, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18075163740696903, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1992476411034166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.19215181231730888, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21242852792892636, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19004481439431659, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.19096943966383148, - 0.1911350355819869, - 0.19222122111152182 - ], - "solvent_smallest_mbar_overlaps": [ - 0.18789242044283463, - 0.18677648882341824, - 0.19108476790449969 - ], - "complex_smallest_replica_mixing": [ - 0.1871584699453552, - 0.17918192918192918, - 0.17901234567901234 - ], - "solvent_smallest_replica_mixing": [ - 0.1796440489432703, - 0.15748230535894844, - 0.1488529718456726 - ], - "complex_equilibration_iterations": [ - 901.0, - 361.0, - 541.0 - ], - "solvent_equilibration_iterations": [ - 201.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 618.1574096679688, - 824.7880249023438, - 570.9954833984375 - ], - "solvent_production_iterations": [ - 1024.4083251953125, - 781.9797973632812, - 1021.078857421875 - ] - }, - { - "ligand_a": "CAT-13n", - "ligand_b": "CAT-4p", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -2.4351294103046257, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10506288962093337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 103.94496157629085, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 103.74257079215897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 103.73737578914862, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 106.19336974645594, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 106.29423452755205, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 106.24269211450431, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1617435787921117, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21956944101131834, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2311976860202782, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.23925000314200537, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2059920809774681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2189843766146125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17329417410169914, - 0.1749746276655145, - 0.176321920669042 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17614228396605658, - 0.1732047036752727, - 0.17315868518661853 - ], - "complex_smallest_replica_mixing": [ - 0.13371356147021546, - 0.143879173290938, - 0.14985052316890882 - ], - "solvent_smallest_replica_mixing": [ - 0.1520902090209021, - 0.1595045500505561, - 0.13953488372093023 - ], - "complex_equilibration_iterations": [ - 421.0, - 741.0, - 661.0 - ], - "solvent_equilibration_iterations": [ - 181.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 945.7531127929688, - 479.0130615234375, - 495.6149597167969 - ], - "solvent_production_iterations": [ - 759.7379150390625, - 947.5802612304688, - 844.396240234375 - ] - }, - { - "ligand_a": "CAT-4p", - "ligand_b": "CAT-4o", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": 1.3295502540720765, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11012164061128404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 10.43016656222828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.469050444656174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.253271124333743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 9.015680065581787, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.012224623930512, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.135932679489668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7172876594180508, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8758319503499771, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6319319725095847, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4409689839034861, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4885471374670847, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.45511366787468377, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.21153905008557472, - 0.20875769977086867, - 0.21340831302001007 - ], - "solvent_smallest_mbar_overlaps": [ - 0.21559145403802768, - 0.21882460768298284, - 0.21502394699413954 - ], - "complex_smallest_replica_mixing": [ - 0.12625178826895564, - 0.12849779086892488, - 0.13097949886104784 - ], - "solvent_smallest_replica_mixing": [ - 0.12335692618806876, - 0.13321536905965622, - 0.13877654196157735 - ], - "complex_equilibration_iterations": [ - 601.0, - 641.0, - 1121.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 347.41534423828125, - 285.4034118652344, - 451.7440490722656 - ], - "solvent_production_iterations": [ - 965.6071166992188, - 847.1881103515625, - 975.5670166015625 - ] - }, - { - "ligand_a": "CAT-13a", - "ligand_b": "CAT-13i", - "system_group": "jacs_set", - "system_name": "bace", - "ddg": { - "magnitude": -1.6775192586168863, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3237837522830281, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 7.952117978487586, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.033953764035658, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.375979606527848, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 9.898537727230659, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.433158979407528, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.062912418263565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.29105901912020915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5123133841727322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4594562994579468, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.34112283684957584, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26338612227139113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26968420862467035, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11610928507514828, - 0.10874829196683812, - 0.11878125781912015 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1275389644953359, - 0.12818594818164597, - 0.115138322484446 - ], - "complex_smallest_replica_mixing": [ - 0.06280788177339902, - 0.05976863753213368, - 0.06144343302990897 - ], - "solvent_smallest_replica_mixing": [ - 0.059403437815975735, - 0.06243680485338726, - 0.04903943377148635 - ], - "complex_equilibration_iterations": [ - 781.0, - 1221.0, - 461.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 513.7579956054688, - 219.43699645996094, - 341.06683349609375 - ], - "solvent_production_iterations": [ - 837.2109985351562, - 1012.7150268554688, - 1152.077880859375 - ] - }, - { - "ligand_a": "1oiy", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 1.585037380473132, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2519318162698754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 30.996615085391593, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 30.43986846652012, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 30.903170846317376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 29.284817708168436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 29.134300014285156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 29.16542453435611, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.40194107897715475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.44246208423579597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4618693630224633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.24649422206910954, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24008770675546487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2750249302610937, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14607904051623274, - 0.14895872056930742, - 0.15328587621397097 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13809016757735212, - 0.1363438966676237, - 0.1338465584613137 - ], - "complex_smallest_replica_mixing": [ - 0.10074626865671642, - 0.09169278996865204, - 0.09318766066838047 - ], - "solvent_smallest_replica_mixing": [ - 0.08923154701718908, - 0.09201213346814964, - 0.0935288169868554 - ], - "complex_equilibration_iterations": [ - 1061.0, - 1361.0, - 1221.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 395.738525390625, - 323.2658996582031, - 294.8203125 - ], - "solvent_production_iterations": [ - 1051.6907958984375, - 1061.2421875, - 881.946044921875 - ] - }, - { - "ligand_a": "28", - "ligand_b": "1h1s", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.023963671005219567, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13085082133618264, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 20.252360662665104, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.27957637410755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.008955679389167, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 20.144517725288004, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.104151690379886, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.22033228747828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5574646395122681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5001901395143705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.592988634156294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.35916847732433216, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32636398174273945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36005029365860103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1043160550909127, - 0.10162737273082377, - 0.08734052333454645 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10485998257857672, - 0.1083572586693997, - 0.10514593609008081 - ], - "complex_smallest_replica_mixing": [ - 0.06663113006396588, - 0.07448377581120944, - 0.04567779960707269 - ], - "solvent_smallest_replica_mixing": [ - 0.06471183013144591, - 0.06900910010111223, - 0.06875719217491369 - ], - "complex_equilibration_iterations": [ - 1061.0, - 1321.0, - 981.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 261.0 - ], - "complex_production_iterations": [ - 318.44573974609375, - 369.6027526855469, - 297.17535400390625 - ], - "solvent_production_iterations": [ - 774.2500610351562, - 969.6221313476562, - 769.7444458007812 - ] - }, - { - "ligand_a": "22", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -0.46697822652815146, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5087411722051505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.924395175705364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.718736681594283, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.072713912961502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -3.7706487870334016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.707477497888135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.836784805755159, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.36351844426278596, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34782585980871744, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41164541013184364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.22326233150553543, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21071395449873775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2144262022764775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09934954562264015, - 0.1254556432751139, - 0.10880822563875345 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13151415163177207, - 0.13294944787974122, - 0.13379924096232848 - ], - "complex_smallest_replica_mixing": [ - 0.03444676409185804, - 0.055970149253731345, - 0.043319415448851775 - ], - "solvent_smallest_replica_mixing": [ - 0.0826592517694641, - 0.0884732052578362, - 0.09605662285136501 - ], - "complex_equilibration_iterations": [ - 1041.0, - 1061.0, - 1041.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 558.305908203125, - 474.6686706542969, - 489.5664367675781 - ], - "solvent_production_iterations": [ - 982.0109252929688, - 946.304443359375, - 992.7656860351562 - ] - }, - { - "ligand_a": "31", - "ligand_b": "1oi9", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -0.8892350154350623, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2511529723775368, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 24.10020796132593, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.07219011216786, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.605915622508206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 24.663331934704626, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.877200891443646, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.905485916158902, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8640126271375952, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1722505219331807, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9294720526695851, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6622842388135374, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6812085553393344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6492098348190484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09950853737884174, - 0.10664233906376715, - 0.10013882168192535 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11192235319788602, - 0.11905226657570328, - 0.11241909136086924 - ], - "complex_smallest_replica_mixing": [ - 0.02901430842607313, - 0.02710027100271003, - 0.02147239263803681 - ], - "solvent_smallest_replica_mixing": [ - 0.03210313447927199, - 0.03665318503538928, - 0.04256965944272446 - ], - "complex_equilibration_iterations": [ - 741.0, - 1261.0, - 1021.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 510.3885498046875, - 308.84796142578125, - 480.1813049316406 - ], - "solvent_production_iterations": [ - 1064.71142578125, - 1079.691162109375, - 1134.79248046875 - ] - }, - { - "ligand_a": "30", - "ligand_b": "31", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.2203689650126499, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.22228162267254045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 27.839262957751128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 27.969508474965945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 27.45694983954709, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 27.480177046705283, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 27.532283029296945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 27.59215430122398, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3016525502419653, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2626430105502112, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24683048373731845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1774663628349119, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18619729982466637, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17559141783774196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13936836668783695, - 0.14166400972830262, - 0.1457132821998186 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14042190199657106, - 0.14260359949798324, - 0.14656027712180192 - ], - "complex_smallest_replica_mixing": [ - 0.1017191977077364, - 0.13345864661654136, - 0.11469933184855234 - ], - "solvent_smallest_replica_mixing": [ - 0.12151702786377709, - 0.1198179979777553, - 0.1321689259645464 - ], - "complex_equilibration_iterations": [ - 1301.0, - 1201.0, - 1101.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 338.70550537109375, - 443.48004150390625, - 495.0538330078125 - ], - "solvent_production_iterations": [ - 949.057373046875, - 887.3510131835938, - 943.265869140625 - ] - }, - { - "ligand_a": "21", - "ligand_b": "20", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -1.3731088298922578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6215584161474303, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.2968314995987185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.344856465067085, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.840223133290839, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.7706373908271793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.7163102253500586, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.8756369921026315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.35025649072191145, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.30346890109646957, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.47955530560958926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.24695069574946898, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2584739368326629, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2646709037436796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17064755566786122, - 0.1700735906953286, - 0.15535020761612284 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17494121805079946, - 0.17759506942783043, - 0.17672893815856452 - ], - "complex_smallest_replica_mixing": [ - 0.07686084142394822, - 0.1103082851637765, - 0.08635097493036212 - ], - "solvent_smallest_replica_mixing": [ - 0.13710554951033732, - 0.13253697383390217, - 0.1390293225480283 - ], - "complex_equilibration_iterations": [ - 1381.0, - 961.0, - 1281.0 - ], - "solvent_equilibration_iterations": [ - 161.0, - 241.0, - 21.0 - ], - "complex_production_iterations": [ - 337.6913757324219, - 433.6641540527344, - 219.16859436035156 - ], - "solvent_production_iterations": [ - 1062.802490234375, - 948.7938842773438, - 934.2105712890625 - ] - }, - { - "ligand_a": "1h1s", - "ligand_b": "31", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.6606290093160148, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20369438346730773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 15.166628537889833, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.179671301839083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.406905634281847, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 14.604521842999363, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.374037540278866, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.792759062784492, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5127168611774268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.38518290896990814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5993249962500328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3764694082486229, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3934732992645532, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.40469122199797436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09974583095383414, - 0.16143053926748446, - 0.16109303064655336 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1441780305980561, - 0.13416344001386196, - 0.13515489542894746 - ], - "complex_smallest_replica_mixing": [ - 0.02460456942003515, - 0.08740831295843521, - 0.07822085889570553 - ], - "solvent_smallest_replica_mixing": [ - 0.05409504550050556, - 0.04897739504843918, - 0.04592363261093911 - ], - "complex_equilibration_iterations": [ - 861.0, - 1181.0, - 1021.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 141.0, - 61.0 - ], - "complex_production_iterations": [ - 494.7109680175781, - 496.9997253417969, - 304.73529052734375 - ], - "solvent_production_iterations": [ - 986.6094970703125, - 962.207763671875, - 931.0782470703125 - ] - }, - { - "ligand_a": "30", - "ligand_b": "29", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -1.546828625083208, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6773769822092345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -42.61700384775779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -41.55904174593396, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -43.19188474259557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -40.96411737287443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -40.880321121832026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -40.88300596633125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.2070077391559244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2877188823982717, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.8140226158033248, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.8132292327019033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5514014009963424, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5964624348217054, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.038132626984236986, - 0.036193502273023266, - 0.020468317895139962 - ], - "solvent_smallest_mbar_overlaps": [ - 0.04603813458820576, - 0.041778733903667424, - 0.046851032253493706 - ], - "complex_smallest_replica_mixing": [ - 0.004889975550122249, - 0.0024630541871921183, - 0.0 - ], - "solvent_smallest_replica_mixing": [ - 0.005055611729019211, - 0.0041279669762641896, - 0.006066734074823054 - ], - "complex_equilibration_iterations": [ - 1181.0, - 781.0, - 1541.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 501.9479675292969, - 448.9684143066406, - 223.81851196289062 - ], - "solvent_production_iterations": [ - 863.67626953125, - 1080.143310546875, - 854.702880859375 - ] - }, - { - "ligand_a": "1oiy", - "ligand_b": "1oi9", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -0.4345734111435142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2586620412426466, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 23.538292399657426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.17651169742482, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.955360601825827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 23.525586210240903, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.699325817167395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.748972904930334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7531702778984376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5234530948887233, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5814267195426924, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3478798743679515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3653637796485547, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3784329623660147, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10719008132942079, - 0.10224779209596954, - 0.09745965814516308 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13168453324822368, - 0.12616977733714255, - 0.130133808997412 - ], - "complex_smallest_replica_mixing": [ - 0.04467084639498432, - 0.029792746113989636, - 0.0389087656529517 - ], - "solvent_smallest_replica_mixing": [ - 0.06281920326864147, - 0.07002022244691608, - 0.07810920121334682 - ], - "complex_equilibration_iterations": [ - 1361.0, - 841.0, - 881.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 219.0671844482422, - 376.1266174316406, - 390.01220703125 - ], - "solvent_production_iterations": [ - 1072.347412109375, - 915.6427001953125, - 930.7997436523438 - ] - }, - { - "ligand_a": "21", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.43099851035672687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.28546341132919395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.9122962464704525, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.008787548287249, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.361608432850073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.32762161536163, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.3491687702055115, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.3129063109704524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2625961231229545, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4760206032403888, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.31940360507106547, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16735790095009787, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1750628176390816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1755315378336956, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11889871290984468, - 0.1229354980990118, - 0.11533546746610378 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12265249962403739, - 0.12426390171722539, - 0.12136207578141993 - ], - "complex_smallest_replica_mixing": [ - 0.08495821727019498, - 0.08447937131630648, - 0.09202453987730061 - ], - "solvent_smallest_replica_mixing": [ - 0.09957850368809273, - 0.09883720930232558, - 0.09662398137369034 - ], - "complex_equilibration_iterations": [ - 1281.0, - 981.0, - 1021.0 - ], - "solvent_equilibration_iterations": [ - 101.0, - 21.0, - 281.0 - ], - "complex_production_iterations": [ - 330.0639953613281, - 210.91122436523438, - 476.239501953125 - ], - "solvent_production_iterations": [ - 1104.021484375, - 995.6156616210938, - 982.9886474609375 - ] - }, - { - "ligand_a": "22", - "ligand_b": "1oi9", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -1.6447187207059093, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.17639288882101328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 5.412287495901094, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.314302476821718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.0388446273387695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.927524270268853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.793252694871322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.978813797039135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5624373893877224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5340154576833268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4619772423176562, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.33903064690319856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3260350587747342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.331065301736958, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.0849335322214203, - 0.09648690833592516, - 0.07065286943461375 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13606035248896858, - 0.13707012323791926, - 0.13710937788108593 - ], - "complex_smallest_replica_mixing": [ - 0.02164685908319185, - 0.023035230352303523, - 0.024294670846394983 - ], - "solvent_smallest_replica_mixing": [ - 0.04196157735085945, - 0.06294236602628918, - 0.0551061678463094 - ], - "complex_equilibration_iterations": [ - 821.0, - 1261.0, - 1361.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 434.8851013183594, - 340.0262451171875, - 299.6397399902344 - ], - "solvent_production_iterations": [ - 1054.4638671875, - 996.025146484375, - 990.3427734375 - ] - }, - { - "ligand_a": "28", - "ligand_b": "32", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 1.5847679570711648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.022538842102639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 58.51774103058966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 60.62674402212915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 60.73864302386149, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 58.34916278060136, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 58.438380896894365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 58.341280527871064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6080754527940431, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6659685643555453, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8332935068410988, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5251701269476554, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5568555966229316, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5270411565984267, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1140870536077562, - 0.0973807014221717, - 0.09232613980706078 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11323858535423915, - 0.11254309548579164, - 0.1001288399869329 - ], - "complex_smallest_replica_mixing": [ - 0.03850855745721271, - 0.0332244008714597, - 0.021861777150916785 - ], - "solvent_smallest_replica_mixing": [ - 0.06395348837209303, - 0.07536973833902162, - 0.054853387259858444 - ], - "complex_equilibration_iterations": [ - 1181.0, - 1081.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 241.0, - 21.0 - ], - "complex_production_iterations": [ - 320.28643798828125, - 364.6217041015625, - 319.765869140625 - ], - "solvent_production_iterations": [ - 1038.7308349609375, - 970.5385131835938, - 1048.135498046875 - ] - }, - { - "ligand_a": "1oiu", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 2.1893431535630796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.22768223063901583, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 56.87739221058173, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 56.929323545123395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 57.32292922371105, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 54.706225512914266, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.882363281944436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.97302672386824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6017191758268129, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7065430470786247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7340888009759042, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4568186949128741, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.47115425621790175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.42099406437335096, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11400584264970835, - 0.1109089276639627, - 0.10546425942155897 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11444141387448606, - 0.11848056341106225, - 0.11600956655939415 - ], - "complex_smallest_replica_mixing": [ - 0.029684601113172542, - 0.026119402985074626, - 0.02842003853564547 - ], - "solvent_smallest_replica_mixing": [ - 0.04373104145601618, - 0.0521155830753354, - 0.04398382204246714 - ], - "complex_equilibration_iterations": [ - 921.0, - 1061.0, - 961.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 455.0863037109375, - 325.369384765625, - 397.63720703125 - ], - "solvent_production_iterations": [ - 1109.6650390625, - 956.732177734375, - 1163.6634521484375 - ] - }, - { - "ligand_a": "17", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.9217770138361816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.0703536872331711, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.404404744406146, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.462575407485188, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.348116877313816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -5.351827119689124, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.37495986413093, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.2536410868936425, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.11348631838898042, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1439994593014991, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16689686874581752, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0904347240122727, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09033126357895327, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08637131671421527, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09852888755201207, - 0.09946015751526578, - 0.10297830737619738 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09771961638966531, - 0.10114591948064462, - 0.10216311495914839 - ], - "complex_smallest_replica_mixing": [ - 0.08786078098471986, - 0.09322820037105752, - 0.08531409168081494 - ], - "solvent_smallest_replica_mixing": [ - 0.07937310414560161, - 0.08746208291203236, - 0.08746208291203236 - ], - "complex_equilibration_iterations": [ - 821.0, - 921.0, - 821.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 581.1737670898438, - 372.3524475097656, - 268.842041015625 - ], - "solvent_production_iterations": [ - 867.3816528320312, - 883.8969116210938, - 864.2963256835938 - ] - }, - { - "ligand_a": "30", - "ligand_b": "1h1s", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -0.7279533962345983, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6199695665829784, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.568785568917798, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.101050553160787, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.622773259032005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -5.723841034941002, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.567460060797103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.817448096668687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6195357312166733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5153005378249831, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7844027311494755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5588166226632335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5373150808568878, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.597263708981981, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.05192836382338945, - 0.05689976802547035, - 0.08044097600791428 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0759144532944516, - 0.06757743838236169, - 0.07812014437936247 - ], - "complex_smallest_replica_mixing": [ - 0.011583011583011582, - 0.006993006993006993, - 0.0074211502782931356 - ], - "solvent_smallest_replica_mixing": [ - 0.014963880288957688, - 0.011122345803842264, - 0.023255813953488372 - ], - "complex_equilibration_iterations": [ - 1481.0, - 1141.0, - 921.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 218.300048828125, - 584.5823364257812, - 432.52569580078125 - ], - "solvent_production_iterations": [ - 1069.6046142578125, - 1137.824951171875, - 874.3845825195312 - ] - }, - { - "ligand_a": "31", - "ligand_b": "29", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.1876521331275356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7673860362395718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -42.81165485425626, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -41.687053631606766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -43.491249390455174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -42.9948666515097, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -42.97269738412846, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -42.585350240062674, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.2538379362515049, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1825612262860608, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.3109015757825626, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.5020466827623618, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2400030879609454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.363877644310389, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.054078332561620035, - 0.047477929280606915, - 0.05035236203992165 - ], - "solvent_smallest_mbar_overlaps": [ - 0.055022327437349534, - 0.053064078188042416, - 0.05416976817516458 - ], - "complex_smallest_replica_mixing": [ - 0.008350730688935281, - 0.004555808656036446, - 0.011655011655011656 - ], - "solvent_smallest_replica_mixing": [ - 0.007583417593528817, - 0.008088978766430738, - 0.00910010111223458 - ], - "complex_equilibration_iterations": [ - 1041.0, - 1121.0, - 1141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 497.0038146972656, - 462.2193603515625, - 323.8277282714844 - ], - "solvent_production_iterations": [ - 660.0781860351562, - 1151.2952880859375, - 734.53662109375 - ] - }, - { - "ligand_a": "17", - "ligand_b": "1oiu", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -1.0875031932652135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3309781239587906, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -16.87743258874234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.60373200383794, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.06947962471247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -16.24202176928763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -15.941194230946355, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.104918637263133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9724517431026142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8852933436652288, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0227886146314529, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5853554170468427, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6280176794477721, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6810407385369341, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.0589757118546972, - 0.035654566235934035, - 0.10034811394584121 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08097630400492872, - 0.0801821610850042, - 0.07930378312712354 - ], - "complex_smallest_replica_mixing": [ - 0.008130081300813009, - 0.004694835680751174, - 0.01768172888015717 - ], - "solvent_smallest_replica_mixing": [ - 0.01805985552115583, - 0.024772497472194135, - 0.021450459652706845 - ], - "complex_equilibration_iterations": [ - 1261.0, - 721.0, - 981.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 401.98834228515625, - 359.2268371582031, - 346.32977294921875 - ], - "solvent_production_iterations": [ - 1174.6246337890625, - 1120.55078125, - 934.3267822265625 - ] - }, - { - "ligand_a": "31", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.4177905416005778, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.14523169416342288, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 24.50105379745992, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.540691357184755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.784440419282006, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 24.123459933044128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.293048168533016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.15630584754781, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5268226659656196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.48195886612774524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5734459458013018, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.33057976261141164, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34272027598754784, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3399958570663768, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10416283755126578, - 0.10770365090344183, - 0.11975171436420451 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12942686314707125, - 0.12915389237065208, - 0.1314076143025095 - ], - "complex_smallest_replica_mixing": [ - 0.04420432220039293, - 0.029132791327913278, - 0.04484304932735426 - ], - "solvent_smallest_replica_mixing": [ - 0.05813953488372093, - 0.05358948432760364, - 0.04701718907987867 - ], - "complex_equilibration_iterations": [ - 981.0, - 1261.0, - 661.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 515.3630981445312, - 351.12518310546875, - 388.7869873046875 - ], - "solvent_production_iterations": [ - 1061.6817626953125, - 919.6490478515625, - 1088.7093505859375 - ] - }, - { - "ligand_a": "26", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 1.0648156745796529, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.22788975813875467, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -5.122981836726276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.127616136326207, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.6447939658100985, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -6.017104149465282, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.007909350689271, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.064825462446987, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.30402459290263484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4119661875358245, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33284273342152676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.166106573754869, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.219555755172618, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17330453517959293, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12093049942318089, - 0.12396506544027355, - 0.1194938648968226 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12049159174836507, - 0.12419293274294045, - 0.12318943502848809 - ], - "complex_smallest_replica_mixing": [ - 0.09564860426929392, - 0.09640522875816994, - 0.10501193317422435 - ], - "solvent_smallest_replica_mixing": [ - 0.11455108359133127, - 0.0935288169868554, - 0.10566228513650151 - ], - "complex_equilibration_iterations": [ - 781.0, - 1081.0, - 1161.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 487.4646911621094, - 218.9479522705078, - 285.6133728027344 - ], - "solvent_production_iterations": [ - 1025.102294921875, - 654.84619140625, - 1002.605712890625 - ] - }, - { - "ligand_a": "1h1s", - "ligand_b": "32", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 2.0197576707352027, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6896633014117087, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 40.46279136944883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 40.58482772458356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 39.0670781640135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 37.98764493646057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 38.074653452940524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 37.9931258564392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3917125755434823, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4232606941696656, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3001913274327877, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.23558414359575447, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2684823595694735, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22787405098091001, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1056023593412487, - 0.10286855586280107, - 0.12843944857856698 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12765245779690337, - 0.1253477953410226, - 0.12284644955438269 - ], - "complex_smallest_replica_mixing": [ - 0.03726287262872629, - 0.04287598944591029, - 0.06927710843373494 - ], - "solvent_smallest_replica_mixing": [ - 0.08518705763397372, - 0.08998988877654196, - 0.0839231547017189 - ], - "complex_equilibration_iterations": [ - 1261.0, - 1241.0, - 1501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 279.78790283203125, - 412.9281005859375, - 245.52000427246094 - ], - "solvent_production_iterations": [ - 1023.3192749023438, - 849.350830078125, - 1134.6707763671875 - ] - }, - { - "ligand_a": "1h1r", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 0.8826041530677927, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.06479774856805054, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -0.5674970700065425, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.5753554047501447, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.6864558295844448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.4706863169950688, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.5421957856413728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.4642386609080682, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.10529804642107408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08567869157534737, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16931362704726155, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06902095739498705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05896452755882816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.059204140479249, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09652193828768107, - 0.09943846708746819, - 0.09944174186414186 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10109676879292398, - 0.10051046868341751, - 0.09978315890714212 - ], - "complex_smallest_replica_mixing": [ - 0.08890214797136038, - 0.09368191721132897, - 0.08153241650294696 - ], - "solvent_smallest_replica_mixing": [ - 0.08897876643073811, - 0.1064206268958544, - 0.09074823053589484 - ], - "complex_equilibration_iterations": [ - 1161.0, - 1081.0, - 981.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 360.86822509765625, - 495.7085266113281, - 151.36375427246094 - ], - "solvent_production_iterations": [ - 720.6437377929688, - 1014.52783203125, - 1008.5590209960938 - ] - }, - { - "ligand_a": "26", - "ligand_b": "1oi9", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -0.09222554386136503, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5069364591415741, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.2939346302578399, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.18964027045711365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.9162569480025214, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.28671232226938187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.19925007069567555, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.04932356365264274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4194537494106695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.39988398349965726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5005685306617937, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2960443263900015, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32265952855463337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3140084669176151, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14384085998733148, - 0.13919676552930937, - 0.13534917835892296 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14405214702428318, - 0.14123528886919998, - 0.14328519900782888 - ], - "complex_smallest_replica_mixing": [ - 0.06514476614699331, - 0.06691297208538588, - 0.05827505827505827 - ], - "solvent_smallest_replica_mixing": [ - 0.06486210418794688, - 0.08518705763397372, - 0.08796764408493428 - ], - "complex_equilibration_iterations": [ - 1101.0, - 781.0, - 1141.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 357.07928466796875, - 527.8270263671875, - 408.9176940917969 - ], - "solvent_production_iterations": [ - 981.5029296875, - 938.4295654296875, - 937.9960327148438 - ] - }, - { - "ligand_a": "20", - "ligand_b": "1h1q", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": 1.549593262286102, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.45338391048451726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 21.061334646745294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.97319060815102, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.063690791717345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 20.166778337556945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.168186524006718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.114471398191693, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3251116554163015, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33712373014382113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35677366878302597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.19526477856626462, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17871399879784033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19347940838458616, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14562313405375918, - 0.14883547777557699, - 0.13103130485899225 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15247301354762913, - 0.1501769831825238, - 0.1417288076762492 - ], - "complex_smallest_replica_mixing": [ - 0.08315565031982942, - 0.0700339558573854, - 0.05650319829424307 - ], - "solvent_smallest_replica_mixing": [ - 0.10313447927199192, - 0.10995955510616785, - 0.09232769830949285 - ], - "complex_equilibration_iterations": [ - 1061.0, - 821.0, - 1061.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 461.0 - ], - "complex_production_iterations": [ - 402.7308044433594, - 450.9363708496094, - 496.2143859863281 - ], - "solvent_production_iterations": [ - 945.9810180664062, - 1063.67919921875, - 912.0364379882812 - ] - }, - { - "ligand_a": "17", - "ligand_b": "1h1r", - "system_group": "jacs_set", - "system_name": "cdk2", - "ddg": { - "magnitude": -0.0615152222919777, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.007617537805216742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.295664289505464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.286324701717679, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.279236971591845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.23009091535305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.221356306190457, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.225233074395546, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.062456304194494175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06599125175917585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06269500682725361, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.037030566580435624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03895878092290009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03824862746865415, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11814361862464226, - 0.11951234243309533, - 0.1197076187768 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11940634900529061, - 0.11938841114787871, - 0.11898090571021348 - ], - "complex_smallest_replica_mixing": [ - 0.1193516699410609, - 0.12164579606440072, - 0.12305122494432072 - ], - "solvent_smallest_replica_mixing": [ - 0.1185540950455005, - 0.12306501547987617, - 0.12537917087967643 - ], - "complex_equilibration_iterations": [ - 981.0, - 881.0, - 1101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 384.5016174316406, - 372.7445983886719, - 403.10693359375 - ], - "solvent_production_iterations": [ - 1050.0994873046875, - 1036.1044921875, - 957.8634033203125 - ] - }, - { - "ligand_a": "18634-1", - "ligand_b": "18652-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.2636977441039008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1485746590613526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 35.66988647529507, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.59327323268198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.36157851158423, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 35.18081337400354, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.30976300980304, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.34306860344301, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9313072455340613, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0202323871321235, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1231168085547663, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7910918108747967, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7831744679195132, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8446471752693236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.06845288468575607, - 0.06349484631574412, - 0.060418590781934824 - ], - "solvent_smallest_mbar_overlaps": [ - 0.07584061739148928, - 0.07318641781173657, - 0.0696541375666728 - ], - "complex_smallest_replica_mixing": [ - 0.018802228412256268, - 0.021714922048997772, - 0.014855687606112054 - ], - "solvent_smallest_replica_mixing": [ - 0.018958543983822043, - 0.01870576339737108, - 0.018452982810920122 - ], - "complex_equilibration_iterations": [ - 1281.0, - 1101.0, - 821.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 440.3838806152344, - 403.2672119140625, - 361.8036804199219 - ], - "solvent_production_iterations": [ - 970.5800170898438, - 941.168212890625, - 827.4832763671875 - ] - }, - { - "ligand_a": "18659-1", - "ligand_b": "18658-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -1.2662618876082572, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.9798449046109878, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -13.256047542558763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -11.036331968536313, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.71492128886544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -11.419715119363394, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.80190186032752, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.986898157444836, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6179160143596395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.723640340806068, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6406993898160909, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5860470777335447, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5638265590039587, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5101129928981707, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10129052921229739, - 0.1021588981304433, - 0.08350162496051712 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09251142872961494, - 0.08325655497699268, - 0.09019050773294407 - ], - "complex_smallest_replica_mixing": [ - 0.017241379310344827, - 0.038053949903660886, - 0.02185792349726776 - ], - "solvent_smallest_replica_mixing": [ - 0.02395048439181916, - 0.026983094928478543, - 0.020475227502527806 - ], - "complex_equilibration_iterations": [ - 1361.0, - 961.0, - 901.0 - ], - "solvent_equilibration_iterations": [ - 141.0, - 461.0, - 21.0 - ], - "complex_production_iterations": [ - 378.1383361816406, - 394.1395568847656, - 442.67718505859375 - ], - "solvent_production_iterations": [ - 935.860107421875, - 932.5654296875, - 1068.330322265625 - ] - }, - { - "ligand_a": "18639-1", - "ligand_b": "18637-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.33961303142652355, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.25029866266204276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.246882447511585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.112494631572224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.21918979361435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.874322753560273, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.397469659547882, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.325613553869578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0629230388837556, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0471021075896443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1570208690468005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9060144863387423, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6793977579291456, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.646659148419269, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.04095791597767215, - 0.03764961047033252, - 0.06543089590492303 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09302739237614835, - 0.07826973907958958, - 0.08412347552662346 - ], - "complex_smallest_replica_mixing": [ - 0.010521042084168337, - 0.014135702746365105, - 0.021157167530224525 - ], - "solvent_smallest_replica_mixing": [ - 0.018958543983822043, - 0.033114256825075836, - 0.035136501516683516 - ], - "complex_equilibration_iterations": [ - 1001.0, - 761.0, - 841.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 458.72528076171875, - 589.1836547851562, - 263.9094543457031 - ], - "solvent_production_iterations": [ - 637.7391357421875, - 1049.9569091796875, - 958.6187744140625 - ] - }, - { - "ligand_a": "18626-1", - "ligand_b": "18629-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.17346886393472394, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11093794014862486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.241371262380658, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.1095022324967188, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.26343037009383, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.4279309154366038, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.4517787586487474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.255000782690026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.24407498074786707, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19284277474575137, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19759867045383353, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1008016403482574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11073186802427347, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10697592518376374, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16407715550716365, - 0.16239810009595224, - 0.16416222042201356 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16693822585298126, - 0.16687901464163007, - 0.1669004215622312 - ], - "complex_smallest_replica_mixing": [ - 0.1617954070981211, - 0.18041237113402062, - 0.16336116910229645 - ], - "solvent_smallest_replica_mixing": [ - 0.15748230535894844, - 0.15858798735511065, - 0.16911021233569262 - ], - "complex_equilibration_iterations": [ - 1041.0, - 641.0, - 1041.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 101.0, - 21.0 - ], - "complex_production_iterations": [ - 196.848388671875, - 301.4997253417969, - 284.8509216308594 - ], - "solvent_production_iterations": [ - 1114.6514892578125, - 882.833740234375, - 924.5637817382812 - ] - }, - { - "ligand_a": "17124-1", - "ligand_b": "18637-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.9250881003592077, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.16741017662868302, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 9.69884247987305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.866941529450948, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.467844632494439, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 10.573764296299823, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.652926712208417, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.58220193438782, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.511623680463546, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1377133918286741, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.519249310966812, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8760940207658248, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8026717551838084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8922953705884485, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13200324995368617, - 0.13675875368790527, - 0.1334239162210571 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13307895961546115, - 0.12791031074115897, - 0.13024523734956248 - ], - "complex_smallest_replica_mixing": [ - 0.046822742474916385, - 0.048869143780290794, - 0.04904051172707889 - ], - "solvent_smallest_replica_mixing": [ - 0.05030959752321981, - 0.04853387259858443, - 0.04701718907987867 - ], - "complex_equilibration_iterations": [ - 1401.0, - 761.0, - 1061.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 330.7214660644531, - 547.96337890625, - 327.52459716796875 - ], - "solvent_production_iterations": [ - 1000.6732788085938, - 1197.8126220703125, - 984.973388671875 - ] - }, - { - "ligand_a": "18629-1", - "ligand_b": "18624-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.6882185982791753, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.06275356716515726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.1919789433382941, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.2115106435368548, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.3225937674187953, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.911844337858424, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.9131889053225128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.965705905950533, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.09160156969784959, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09515144445660971, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10911510877830345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.07837068740799454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0794558297353735, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08544169345379589, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10200228411944581, - 0.10253483022587197, - 0.1008238591393462 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09981921177371594, - 0.10110560426875223, - 0.09961667456073037 - ], - "complex_smallest_replica_mixing": [ - 0.0949905482041588, - 0.09026465028355388, - 0.09198542805100182 - ], - "solvent_smallest_replica_mixing": [ - 0.10692618806875633, - 0.10111223458038422, - 0.09757330637007078 - ], - "complex_equilibration_iterations": [ - 941.0, - 941.0, - 901.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 515.3822631835938, - 550.2109985351562, - 446.9254150390625 - ], - "solvent_production_iterations": [ - 1042.0616455078125, - 1098.5078125, - 921.4164428710938 - ] - }, - { - "ligand_a": "18634-1", - "ligand_b": "18631-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.7169769129290819, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13464207648832466, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.7306617161267286, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.642869338434647, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.948285114960884, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.0661255251645685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0033352869562797, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1014246186141652, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2552945303267082, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2960034734187935, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.28352737982387616, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.17520560698708845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19945882782813115, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16638424928349504, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11920355770751044, - 0.1244061296335482, - 0.12155448767814075 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12639253641588255, - 0.1216269635907767, - 0.12326978485105554 - ], - "complex_smallest_replica_mixing": [ - 0.10673234811165845, - 0.10598705501618123, - 0.10456942003514938 - ], - "solvent_smallest_replica_mixing": [ - 0.10717896865520728, - 0.1038928210313448, - 0.10035389282103134 - ], - "complex_equilibration_iterations": [ - 781.0, - 1381.0, - 861.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 368.060546875, - 308.2983703613281, - 326.4116516113281 - ], - "solvent_production_iterations": [ - 982.0154418945312, - 776.7554321289062, - 995.6039428710938 - ] - }, - { - "ligand_a": "18630-1", - "ligand_b": "18632-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.3482719842832962, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13917456111128365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.8539762183650605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.055075323876066, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.167548519452035, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -3.727517994535515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.6082742104460928, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.695991903861665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.27530354863868717, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3264978414909994, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33878952065015244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.19086279388610478, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18690393095107805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1878197666406955, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13646058427125565, - 0.1320981706757421, - 0.13505275578536866 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1375292657700918, - 0.13703360102108902, - 0.13530936399339463 - ], - "complex_smallest_replica_mixing": [ - 0.11717352415026834, - 0.10636856368563685, - 0.1156957928802589 - ], - "solvent_smallest_replica_mixing": [ - 0.11197110423116616, - 0.1231041456016178, - 0.1160262891809909 - ], - "complex_equilibration_iterations": [ - 881.0, - 1261.0, - 1381.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 528.5404052734375, - 384.0991516113281, - 299.94427490234375 - ], - "solvent_production_iterations": [ - 979.9700317382812, - 1133.55810546875, - 1073.3448486328125 - ] - }, - { - "ligand_a": "18628-1_flip", - "ligand_b": "18627-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.5888113968455878, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20392321112097095, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -0.12263379473376465, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.025405469861959153, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.4665924861885334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.40844075369951277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.28117063155856564, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46219105449442777, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3065165465764599, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2556212266903733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2862408557711644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16317273384661118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15051817569465262, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14550057312849324, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1334734576543233, - 0.1312882119257861, - 0.13389811700675552 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1277440706139467, - 0.12614914061903704, - 0.12683137882894402 - ], - "complex_smallest_replica_mixing": [ - 0.11626139817629179, - 0.10349716446124764, - 0.08419023136246787 - ], - "solvent_smallest_replica_mixing": [ - 0.11313394018205461, - 0.10844287158746209, - 0.11299292214357937 - ], - "complex_equilibration_iterations": [ - 1341.0, - 941.0, - 1221.0 - ], - "solvent_equilibration_iterations": [ - 461.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 251.24679565429688, - 461.8987121582031, - 421.7210388183594 - ], - "solvent_production_iterations": [ - 875.0432739257812, - 973.9563598632812, - 1000.4982299804688 - ] - }, - { - "ligand_a": "18638-1", - "ligand_b": "18634-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.3169408918560279, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2846871638644532, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -22.04340196401778, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -21.68800266513419, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.323617105849728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -22.49890306807701, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.257791241996784, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.249150100495996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9509847894481627, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8937576772777249, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7489904402163718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5554475453034076, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5324989659179302, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5579402042948224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11634668074762777, - 0.11474905138587832, - 0.10584294081643257 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09941848138631272, - 0.10941009493824827, - 0.1155894937663812 - ], - "complex_smallest_replica_mixing": [ - 0.041571753986332574, - 0.040342298288508556, - 0.04141104294478527 - ], - "solvent_smallest_replica_mixing": [ - 0.03538928210313448, - 0.04044489383215369, - 0.03816986855409504 - ], - "complex_equilibration_iterations": [ - 1121.0, - 1181.0, - 1021.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 287.5222473144531, - 371.7331848144531, - 472.6631164550781 - ], - "solvent_production_iterations": [ - 1054.0618896484375, - 1078.7950439453125, - 932.8103637695312 - ] - }, - { - "ligand_a": "18639-1", - "ligand_b": "18634-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.772244657840063, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.107172847206634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.831550493532612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.583353762020645, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.74060698825808, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -5.514120371381557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.446619813992587, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.511505031957381, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3265594374557762, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34499815614263274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46834626993254, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.26291136108720853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2629057578005396, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2922884097969639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08276750208845643, - 0.08191863761764626, - 0.07984117225038448 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08634366769436047, - 0.08529360795404148, - 0.08294884240257183 - ], - "complex_smallest_replica_mixing": [ - 0.05310880829015544, - 0.05136540962288687, - 0.04365079365079365 - ], - "solvent_smallest_replica_mixing": [ - 0.05132788559754852, - 0.0500515995872033, - 0.05362614913176711 - ], - "complex_equilibration_iterations": [ - 841.0, - 461.0, - 1621.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 61.0, - 41.0 - ], - "complex_production_iterations": [ - 530.6121826171875, - 475.4713134765625, - 214.0880126953125 - ], - "solvent_production_iterations": [ - 976.242431640625, - 1129.203369140625, - 933.3103637695312 - ] - }, - { - "ligand_a": "17124-1", - "ligand_b": "18634-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.04475465542652313, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.129488762072137, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -0.7097915820519227, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.9795007597242128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.7372916370903035, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.8728893007828168, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.7906408914359327, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.897317752927259, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.22256158952959665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2116949984720101, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22578845132542694, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.12896553266690405, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11369623225323344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12496102446680112, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10960182211230056, - 0.10719042846108305, - 0.10138950910152104 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0890917425431821, - 0.09088049813118686, - 0.09007531965942214 - ], - "complex_smallest_replica_mixing": [ - 0.0899830220713073, - 0.07969034608378871, - 0.0768025078369906 - ], - "solvent_smallest_replica_mixing": [ - 0.06566200215285253, - 0.07153690596562184, - 0.06268958543983821 - ], - "complex_equilibration_iterations": [ - 821.0, - 901.0, - 1361.0 - ], - "solvent_equilibration_iterations": [ - 141.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 198.78314208984375, - 271.7618713378906, - 200.3223114013672 - ], - "solvent_production_iterations": [ - 920.2294311523438, - 1097.6505126953125, - 940.2256469726562 - ] - }, - { - "ligand_a": "18658-1", - "ligand_b": "18631-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.7239818925758073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.9167562594261061, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.721857927922233, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.499414651195487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.899550470093125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 19.221484174179132, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.873983134149544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.853410063154747, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3624920473573828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4329828120124081, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36078089491643783, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.25315776072007484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3131058161203312, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3418267319376412, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14478688065887368, - 0.14673567474038782, - 0.14885061421703105 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15128649868155383, - 0.14718655639194686, - 0.14647318468679038 - ], - "complex_smallest_replica_mixing": [ - 0.05400890868596882, - 0.12145242070116861, - 0.10029498525073746 - ], - "solvent_smallest_replica_mixing": [ - 0.10237613751263903, - 0.10010111223458039, - 0.0998452012383901 - ], - "complex_equilibration_iterations": [ - 1101.0, - 801.0, - 1321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 344.4856262207031, - 354.93353271484375, - 269.6341247558594 - ], - "solvent_production_iterations": [ - 1037.0634765625, - 801.260498046875, - 758.5322875976562 - ] - }, - { - "ligand_a": "18636-1", - "ligand_b": "18635-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.8097387290596778, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.054606484354869686, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 9.581911627489585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.522454107438627, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.61356894787292, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 8.770925089687998, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.711098250662365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.806695155271738, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6861378513909175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5692940863539278, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6333432176105613, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.48021232323613106, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4332608324052758, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41609654083599346, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.20709190459583543, - 0.21205378841226072, - 0.21164599626169187 - ], - "solvent_smallest_mbar_overlaps": [ - 0.2188489449787922, - 0.21125698762911083, - 0.21638040636769304 - ], - "complex_smallest_replica_mixing": [ - 0.11924119241192412, - 0.11994727592267135, - 0.14655172413793102 - ], - "solvent_smallest_replica_mixing": [ - 0.14433771486349847, - 0.14635995955510617, - 0.14332659251769464 - ], - "complex_equilibration_iterations": [ - 1261.0, - 861.0, - 781.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 373.2877502441406, - 536.4359741210938, - 495.1500244140625 - ], - "solvent_production_iterations": [ - 926.8544311523438, - 1125.3023681640625, - 1183.685791015625 - ] - }, - { - "ligand_a": "18627-1", - "ligand_b": "18633-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.09609899644906639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.12475237805111945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -0.10998572642096284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.37282092857967214, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.24639745128444487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.23582721612890611, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.11454004950577555, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.09053985130319894, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5229241025352926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4871734522064469, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5548755071625171, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.35205790698788925, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34912760396506026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4339405567716085, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.20122966211636298, - 0.20323781108145403, - 0.20314357541979927 - ], - "solvent_smallest_mbar_overlaps": [ - 0.20802879513325157, - 0.2036882466449799, - 0.20219240287588738 - ], - "complex_smallest_replica_mixing": [ - 0.11966604823747681, - 0.13610719322990128, - 0.10306406685236769 - ], - "solvent_smallest_replica_mixing": [ - 0.1261375126390293, - 0.11830131445904954, - 0.13751375137513752 - ], - "complex_equilibration_iterations": [ - 921.0, - 581.0, - 1281.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 181.0 - ], - "complex_production_iterations": [ - 435.9876403808594, - 582.3770751953125, - 354.7471008300781 - ], - "solvent_production_iterations": [ - 1048.36474609375, - 1062.431640625, - 703.3800048828125 - ] - }, - { - "ligand_a": "18659-1", - "ligand_b": "18660-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.288002299699599, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5780685054175392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -17.42454797884707, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.39987312214987, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.450357623342274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -17.904075026488176, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.354195443397003, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.152501355355238, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9199181735750105, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8910709228814725, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9942202536463736, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7833491836621476, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9471583616179232, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8046965985868284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10100916083543619, - 0.1107583701201261, - 0.08445586633553415 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13511108583684228, - 0.13283744672029044, - 0.13220904883349496 - ], - "complex_smallest_replica_mixing": [ - 0.028251599147121536, - 0.0220763723150358, - 0.02847380410022779 - ], - "solvent_smallest_replica_mixing": [ - 0.042467138523761376, - 0.03740970072239422, - 0.0429726996966633 - ], - "complex_equilibration_iterations": [ - 1061.0, - 1161.0, - 1121.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 532.5335083007812, - 325.7008972167969, - 469.1072692871094 - ], - "solvent_production_iterations": [ - 994.9170532226562, - 741.8557739257812, - 1042.658203125 - ] - }, - { - "ligand_a": "18631-1", - "ligand_b": "18625-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 1.944181458439483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4081635032041799, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.537517587673313, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.643569310958675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9251290924836684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.3083550871870446, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05769277437240202, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.0923762457622395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5581948729403335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.47805848728370454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.577772454071162, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3393150067859673, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35140881281674385, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.39928962929690315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.20355614155825366, - 0.198079059979216, - 0.19871736290450215 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1874484978937979, - 0.18470940786037213, - 0.17189810828355598 - ], - "complex_smallest_replica_mixing": [ - 0.11451942740286299, - 0.1255868544600939, - 0.10553633217993079 - ], - "solvent_smallest_replica_mixing": [ - 0.12032355915065723, - 0.09049544994944388, - 0.0839231547017189 - ], - "complex_equilibration_iterations": [ - 1021.0, - 721.0, - 1421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 386.3453063964844, - 594.6355590820312, - 235.58831787109375 - ], - "solvent_production_iterations": [ - 992.2356567382812, - 928.1627197265625, - 844.9407958984375 - ] - }, - { - "ligand_a": "18636-1", - "ligand_b": "18625-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.3364969611062152, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.03255853059208962, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.0693637462715024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.0691685764828347, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.097221764684243, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.7826386481727488, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.7316250074294226, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.7119995485177613, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.16130424302159108, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15851097052814708, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13878989850081339, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.119399817249925, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11912888408339814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12305107938378079, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.139271560525767, - 0.14106149960753753, - 0.14074652288355258 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14138749890486366, - 0.14084497362141438, - 0.14083598669221026 - ], - "complex_smallest_replica_mixing": [ - 0.12014314928425358, - 0.1261180679785331, - 0.13827655310621242 - ], - "solvent_smallest_replica_mixing": [ - 0.11171310629514963, - 0.12209302325581395, - 0.11716171617161716 - ], - "complex_equilibration_iterations": [ - 1021.0, - 881.0, - 1001.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 181.0 - ], - "complex_production_iterations": [ - 474.1339416503906, - 471.66168212890625, - 553.6300659179688 - ], - "solvent_production_iterations": [ - 1017.0621337890625, - 953.1380615234375, - 925.39111328125 - ] - }, - { - "ligand_a": "18631-1", - "ligand_b": "18624-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 2.1388611276413982, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.15750388966598144, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 11.209683671751565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.837716037723654, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.948780038474206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 8.851792472475472, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.837418744858828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.890385147690932, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4472646822229626, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26831184711890455, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3192181741500624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16659199982751624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18560644642103763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1879777888934527, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11886993603658955, - 0.11931468215084964, - 0.11714670870888812 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12266912628690403, - 0.11917380330363789, - 0.12005862170128821 - ], - "complex_smallest_replica_mixing": [ - 0.08187772925764192, - 0.08351893095768374, - 0.08528784648187633 - ], - "solvent_smallest_replica_mixing": [ - 0.0922649140546006, - 0.09630940343781598, - 0.09984833164812942 - ], - "complex_equilibration_iterations": [ - 1541.0, - 1101.0, - 1061.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 195.990234375, - 479.21923828125, - 415.7528991699219 - ], - "solvent_production_iterations": [ - 1266.197998046875, - 1117.5028076171875, - 1038.13818359375 - ] - }, - { - "ligand_a": "18659-1", - "ligand_b": "18634-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.7746370817283328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4056644571712651, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 22.127906393121407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.092513856058332, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.451080659970028, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 23.251095223997716, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.34211810278685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.40219882755021, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4868375466368843, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4193706112387149, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.48107839587922113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3815459636802797, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3865174073680106, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4342131864391493, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13961585880866464, - 0.1399057098589881, - 0.1128870732559053 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13481937356821375, - 0.13616673941465657, - 0.14229656839294755 - ], - "complex_smallest_replica_mixing": [ - 0.06486042692939245, - 0.060085836909871244, - 0.030343007915567283 - ], - "solvent_smallest_replica_mixing": [ - 0.06471183013144591, - 0.054600606673407485, - 0.05712841253791709 - ], - "complex_equilibration_iterations": [ - 781.0, - 601.0, - 1241.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 411.09747314453125, - 590.4766235351562, - 391.1192626953125 - ], - "solvent_production_iterations": [ - 1075.361572265625, - 1084.8203125, - 817.0911254882812 - ] - }, - { - "ligand_a": "18635-1", - "ligand_b": "18625-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.554232681855269, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1470767736717867, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.0473656116156675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.905783864551014, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.254157932102446, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -5.470727615155148, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.519897502174328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.553984245373848, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3325440599967432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26299003342570376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4893623629741034, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2097748041421734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2085811187405776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20117656546672671, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17886076809346993, - 0.17237409511438057, - 0.1788047951536771 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17708034792861943, - 0.18033495346242964, - 0.181712018884975 - ], - "complex_smallest_replica_mixing": [ - 0.14486552567237163, - 0.11591220850480109, - 0.11245954692556634 - ], - "solvent_smallest_replica_mixing": [ - 0.12891809908998988, - 0.1261730969760167, - 0.12133468149646107 - ], - "complex_equilibration_iterations": [ - 1181.0, - 541.0, - 1381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 81.0, - 21.0 - ], - "complex_production_iterations": [ - 405.92803955078125, - 707.7655639648438, - 191.18392944335938 - ], - "solvent_production_iterations": [ - 1013.5668334960938, - 1066.931396484375, - 1101.715576171875 - ] - }, - { - "ligand_a": "18638-1", - "ligand_b": "18652-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.20688529851912563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13029679464308347, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 12.956215983332084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.123078583697707, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.271668569102134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 13.35119787429624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.310909436684586, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.309511720708475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1788448022090426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19482284951093312, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18085809332403366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1373136682398776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13617884334641425, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13729142963611748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10830473468400989, - 0.10435768774409361, - 0.10278441299196243 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11444056414142362, - 0.11541591108550794, - 0.11537526224619524 - ], - "complex_smallest_replica_mixing": [ - 0.09225512528473805, - 0.06367432150313153, - 0.08236994219653179 - ], - "solvent_smallest_replica_mixing": [ - 0.09479271991911022, - 0.1051567239635996, - 0.08442871587462084 - ], - "complex_equilibration_iterations": [ - 1121.0, - 1041.0, - 961.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 416.11859130859375, - 433.5850830078125, - 576.6871948242188 - ], - "solvent_production_iterations": [ - 1017.511962890625, - 1068.5111083984375, - 1072.2353515625 - ] - }, - { - "ligand_a": "18628-1_flip", - "ligand_b": "18625-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.4742660015571398, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2545942488703933, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.174858924774069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.881845762499053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.491877372350661, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -3.634604001525677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.739367566607927, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.751812486818761, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.42006669718986733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4761253458446393, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7113169891957044, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.19194337086307928, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18652322733593862, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16203770991624442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15047109942734047, - 0.1457830968911018, - 0.1453389262565512 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1383799717157664, - 0.1367682850947254, - 0.14134319567568837 - ], - "complex_smallest_replica_mixing": [ - 0.0734295415959253, - 0.1031434184675835, - 0.10348583877995643 - ], - "solvent_smallest_replica_mixing": [ - 0.11375126390293225, - 0.12512768130745658, - 0.10616784630940344 - ], - "complex_equilibration_iterations": [ - 821.0, - 981.0, - 1081.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 503.8530578613281, - 357.6508483886719, - 164.22865295410156 - ], - "solvent_production_iterations": [ - 701.6544799804688, - 710.667236328125, - 925.9266967773438 - ] - }, - { - "ligand_a": "18626-1", - "ligand_b": "18624-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.6904712830831218, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.0796919049978364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.5354896590995953, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7103419074928249, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5586755014257574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.11146164720565743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.06641655347062084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.08902858055490949, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1083169412041134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09292066286970176, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0799146978716392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06837066097148414, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05439513264740944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.060612363739094496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10209080146992808, - 0.1084554198708924, - 0.10872082962229006 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09928029793689955, - 0.09973065908718276, - 0.1000124620065385 - ], - "complex_smallest_replica_mixing": [ - 0.09931506849315068, - 0.11015831134564644, - 0.11038961038961038 - ], - "solvent_smallest_replica_mixing": [ - 0.10085945399393327, - 0.08822042467138523, - 0.09525025536261492 - ], - "complex_equilibration_iterations": [ - 1561.0, - 1241.0, - 921.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 203.91494750976562, - 259.7496032714844, - 436.4499206542969 - ], - "solvent_production_iterations": [ - 783.1749877929688, - 1122.39892578125, - 965.71533203125 - ] - }, - { - "ligand_a": "18630-1", - "ligand_b": "18624-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.3654981895327669, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.03261153308553639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.4230715050624247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.4480729521563755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.4067033772882225, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.7791507519794763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.7652262471383504, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.8299654039874977, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.13154316496340962, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10919679494197806, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11746285100409526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0726885090864402, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07684006797180455, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08038581660786316, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10268176050389334, - 0.1010761902453475, - 0.09973332198526154 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0996608805728874, - 0.10081362728186355, - 0.10040632593089924 - ], - "complex_smallest_replica_mixing": [ - 0.09328358208955224, - 0.10899814471243043, - 0.09858387799564271 - ], - "solvent_smallest_replica_mixing": [ - 0.10111223458038422, - 0.09782608695652174, - 0.09378159757330637 - ], - "complex_equilibration_iterations": [ - 1061.0, - 921.0, - 1081.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 349.6940002441406, - 494.6500549316406, - 429.4440002441406 - ], - "solvent_production_iterations": [ - 1139.19482421875, - 1133.8043212890625, - 983.561767578125 - ] - }, - { - "ligand_a": "18632-1", - "ligand_b": "18624-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": 0.811029039563453, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.04477350432929521, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.3276087396161547, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.4310204178965824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.3698300712007736, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.568983382322403, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.546096117520787, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.5802926101799613, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3209872048962467, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2252223827887087, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.333529208853849, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1832902032132728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17223688061598413, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16307811519563678, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12098969524241761, - 0.11883464948375928, - 0.11943085123166933 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12289620178401321, - 0.12017287541040152, - 0.12413468164826844 - ], - "complex_smallest_replica_mixing": [ - 0.10143198090692124, - 0.10139573070607553, - 0.09242761692650334 - ], - "solvent_smallest_replica_mixing": [ - 0.10035389282103134, - 0.10540950455005056, - 0.09908069458631256 - ], - "complex_equilibration_iterations": [ - 1161.0, - 781.0, - 1101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 296.92620849609375, - 509.7030334472656, - 238.135009765625 - ], - "solvent_production_iterations": [ - 988.7882690429688, - 960.8678588867188, - 1090.6612548828125 - ] - }, - { - "ligand_a": "18630-1", - "ligand_b": "18633-1", - "system_group": "jacs_set", - "system_name": "jnk1", - "ddg": { - "magnitude": -0.333125814842103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.07258071860421027, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.6894216089424585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.6479157209333786, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.5823671779383592, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -3.3121203851413497, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.3745815850512675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.2336250930952675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3078950017182417, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29733026854593486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2618252702520715, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16325501005661064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16046895239782621, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17336762676018233, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1638752163348715, - 0.15599440591461455, - 0.15977246214243274 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16411982317511248, - 0.1659285477479484, - 0.16425962774757077 - ], - "complex_smallest_replica_mixing": [ - 0.12475442043222004, - 0.11523046092184369, - 0.12630480167014613 - ], - "solvent_smallest_replica_mixing": [ - 0.13119312436804853, - 0.14206268958543983, - 0.1268958543983822 - ], - "complex_equilibration_iterations": [ - 981.0, - 1001.0, - 1041.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 319.60333251953125, - 337.5713806152344, - 451.14404296875 - ], - "solvent_production_iterations": [ - 1091.3358154296875, - 1064.5196533203125, - 1005.0042114257812 - ] - }, - { - "ligand_a": "49", - "ligand_b": "50", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.507998275936322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.15392213691511125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.287777359119418, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.6389973500574233, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.351030645882812, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.910963737623601, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.955188176439317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.935648268805702, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.11375447444878677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11355366861444803, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11476369243940568, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0899904923213315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08147695053517649, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10088861632469875, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11568039263176272, - 0.11845270870412282, - 0.11478026718991918 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10856107301738957, - 0.10639779190656289, - 0.10808795632963365 - ], - "complex_smallest_replica_mixing": [ - 0.10483870967741936, - 0.10757780784844384, - 0.09419713831478538 - ], - "solvent_smallest_replica_mixing": [ - 0.11653185035389282, - 0.09479271991911022, - 0.10174102285092491 - ], - "complex_equilibration_iterations": [ - 201.0, - 521.0, - 741.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 161.0 - ], - "complex_production_iterations": [ - 794.9622192382812, - 705.5000610351562, - 730.7963256835938 - ], - "solvent_production_iterations": [ - 972.0704956054688, - 1202.5950927734375, - 839.4795532226562 - ] - }, - { - "ligand_a": "37", - "ligand_b": "53", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.939138843295987, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.17827004855906298, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.0999074865933571, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9261589375367882, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6709816580944876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.8080168295307812, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.8321954721990763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.874252310382737, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.09715283737507419, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06288132381244617, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.059616506918821435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.05494331172223101, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.058689476417355106, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0727681463206967, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11609470741494159, - 0.11640288961899505, - 0.11551522699143416 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10163733914878782, - 0.10168175915482021, - 0.10020355553252316 - ], - "complex_smallest_replica_mixing": [ - 0.11627906976744186, - 0.11355311355311355, - 0.11096075778078485 - ], - "solvent_smallest_replica_mixing": [ - 0.09201213346814964, - 0.09732052578361981, - 0.09024266936299292 - ], - "complex_equilibration_iterations": [ - 881.0, - 361.0, - 521.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 469.0626220703125, - 768.234619140625, - 761.2804565429688 - ], - "solvent_production_iterations": [ - 1023.8136596679688, - 899.6972045898438, - 660.6453857421875 - ] - }, - { - "ligand_a": "33", - "ligand_b": "35", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.0951157100293023, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.32999381747393064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.7400145317177002, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.3479101275697698, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5034120731548282, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.316141677594866, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.267385948728379, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.293156236206961, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.057764662188144494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06794896432356483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08099083357466796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.07499719485350954, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07740847166744108, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08625492668786792, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09941734025527986, - 0.10397894594019491, - 0.1062379709442648 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0978368449572563, - 0.09853037465030597, - 0.09851941092029992 - ], - "complex_smallest_replica_mixing": [ - 0.09877529286474973, - 0.10318664643399089, - 0.09876543209876543 - ], - "solvent_smallest_replica_mixing": [ - 0.09805924412665985, - 0.09630940343781598, - 0.0955510616784631 - ], - "complex_equilibration_iterations": [ - 121.0, - 681.0, - 541.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 728.5784301757812, - 690.2747802734375, - 760.1454467773438 - ], - "solvent_production_iterations": [ - 1066.4373779296875, - 1091.2567138671875, - 890.4014282226562 - ] - }, - { - "ligand_a": "42", - "ligand_b": "57", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.023694968402958594, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13248654817604996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 13.840900713738764, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.582562138100618, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.84536400074448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 13.841358290993194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.77869493334487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.719858533454676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3024725949346384, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.38613746766418133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3108438692417982, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2552975129968169, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.27371539288874486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2938475115182135, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12381910765411015, - 0.12314433272090074, - 0.1286123647305771 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1256886081111521, - 0.12879637318282092, - 0.12663788665379097 - ], - "complex_smallest_replica_mixing": [ - 0.06257449344457688, - 0.05491329479768786, - 0.0720164609053498 - ], - "solvent_smallest_replica_mixing": [ - 0.06914344685242518, - 0.06519208381839348, - 0.072992700729927 - ], - "complex_equilibration_iterations": [ - 321.0, - 961.0, - 541.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 281.0, - 81.0 - ], - "complex_production_iterations": [ - 895.0701293945312, - 491.0681457519531, - 725.4332885742188 - ], - "solvent_production_iterations": [ - 1188.650390625, - 947.3717041015625, - 951.51904296875 - ] - }, - { - "ligand_a": "42", - "ligand_b": "68", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.46840287069422004, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10319400960529639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 21.25656213320237, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.44315928962901, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.48209902537744, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 20.91626429556136, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.967260142561795, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.893087398003, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2874104668066895, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3303841503098413, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35105581421582793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.18685712395174922, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1747379157023072, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16832401136441202, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12690666324858282, - 0.12346824646590748, - 0.12460990022483874 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13240569183407114, - 0.13022982993231577, - 0.13353800815239272 - ], - "complex_smallest_replica_mixing": [ - 0.08798283261802575, - 0.08444592790387183, - 0.07931354359925788 - ], - "solvent_smallest_replica_mixing": [ - 0.11919504643962849, - 0.11172901921132457, - 0.12158746208291203 - ], - "complex_equilibration_iterations": [ - 601.0, - 501.0, - 921.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 667.2517700195312, - 555.3443603515625, - 444.1396484375 - ], - "solvent_production_iterations": [ - 821.4024047851562, - 1005.2678833007812, - 998.84765625 - ] - }, - { - "ligand_a": "50", - "ligand_b": "61", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.7172117366652184, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10268983492968559, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -14.171060644276004, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.238637959062283, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.064292828135414, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -14.972965083876478, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.856720733861941, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.795940823730932, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9747651868222468, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7781356687942569, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8741771586672589, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.763681216973919, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6647005199941499, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.725340002075772, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1617742595582611, - 0.15933796961038094, - 0.16582143230167776 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15957310448454065, - 0.17023169671583338, - 0.1635256504765209 - ], - "complex_smallest_replica_mixing": [ - 0.07571075401730532, - 0.0758345428156749, - 0.052503477051460364 - ], - "solvent_smallest_replica_mixing": [ - 0.06319514661274014, - 0.06471183013144591, - 0.06875631951466127 - ], - "complex_equilibration_iterations": [ - 381.0, - 621.0, - 561.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 566.69091796875, - 738.8184204101562, - 582.973388671875 - ], - "solvent_production_iterations": [ - 813.8713989257812, - 1048.2301025390625, - 966.5376586914062 - ] - }, - { - "ligand_a": "28", - "ligand_b": "46 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.0057776891226373, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1533294241490997, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.132892671969856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9465724094866295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9575206489252357, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.8769579463213013, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9917733021342996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.1855875492940315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4958148299352585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4754498546441744, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5320908710103269, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.379525903985377, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3394733516129201, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33823293419091743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12406453269049399, - 0.12708456471083707, - 0.12907721837655353 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1366856986364773, - 0.13783215980349658, - 0.13567327760362338 - ], - "complex_smallest_replica_mixing": [ - 0.042165397170837865, - 0.03966986155484558, - 0.04741833508956796 - ], - "solvent_smallest_replica_mixing": [ - 0.05839231547017189, - 0.07735085945399393, - 0.08825079030558483 - ], - "complex_equilibration_iterations": [ - 161.0, - 121.0, - 101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 101.0 - ], - "complex_production_iterations": [ - 360.7154541015625, - 917.6939697265625, - 705.3765869140625 - ], - "solvent_production_iterations": [ - 834.8082885742188, - 969.1976928710938, - 1044.16455078125 - ] - }, - { - "ligand_a": "60", - "ligand_b": "65", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.3087926498571794, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08578660815019902, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.629594681216811, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.4705552849366827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.6384465135083432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.2402318978865512, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.24838455091847494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.32360208128527257, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.06083367104876416, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06574100391330556, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.059320210608655916, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0737689490322259, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.057598106308311206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05165379414927891, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11012954957153821, - 0.10859526953419979, - 0.11125780915575068 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10221328042174439, - 0.10103572556169524, - 0.10290678895175144 - ], - "complex_smallest_replica_mixing": [ - 0.10993740219092332, - 0.10535506402793947, - 0.10893060295790671 - ], - "solvent_smallest_replica_mixing": [ - 0.09529828109201213, - 0.0935288169868554, - 0.09630940343781598 - ], - "complex_equilibration_iterations": [ - 721.0, - 281.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 650.8385009765625, - 562.0260620117188, - 670.6576538085938 - ], - "solvent_production_iterations": [ - 609.3662109375, - 1081.491943359375, - 1169.599609375 - ] - }, - { - "ligand_a": "27", - "ligand_b": "42", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.405163293679256, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.36817112467024793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -9.140512091395292, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.210746256452463, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.888814414774515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -6.878586522317535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.214238150322644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.931758208944323, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2640479554142512, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2376264005542915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15599716787773882, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4576921804466843, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4195294438994458, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35050779538947263, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1062329306393528, - 0.11067252346709776, - 0.10241602646115615 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10818379600924771, - 0.10727444398646561, - 0.11171635200578359 - ], - "complex_smallest_replica_mixing": [ - 0.0609167671893848, - 0.06531204644412192, - 0.06019070321811681 - ], - "solvent_smallest_replica_mixing": [ - 0.04373104145601618, - 0.0358948432760364, - 0.03867542972699697 - ], - "complex_equilibration_iterations": [ - 341.0, - 621.0, - 321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 646.8929443359375, - 721.5391845703125, - 968.6681518554688 - ], - "solvent_production_iterations": [ - 721.8594360351562, - 719.2982177734375, - 1085.049560546875 - ] - }, - { - "ligand_a": "37", - "ligand_b": "56", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.32051094230607724, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.05749550713309881, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 13.4619233177179, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.528925606031676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.412886224837681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 13.832722238259194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.756599180003468, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 13.775946557242824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3008857535314342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.31891334444491964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32755151460005016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3022948614655612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.27947602499407376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29174280923064244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12406927682666584, - 0.12602806706571196, - 0.12546488203182732 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12454014808845087, - 0.12681770602771597, - 0.12769757861773773 - ], - "complex_smallest_replica_mixing": [ - 0.07446808510638298, - 0.06828528072837632, - 0.06674907292954264 - ], - "solvent_smallest_replica_mixing": [ - 0.06731875719217491, - 0.07355915065722952, - 0.06167846309403438 - ], - "complex_equilibration_iterations": [ - 401.0, - 681.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 261.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 871.3753662109375, - 714.6201782226562, - 691.9373779296875 - ], - "solvent_production_iterations": [ - 835.1417846679688, - 960.573486328125, - 877.6746826171875 - ] - }, - { - "ligand_a": "33", - "ligand_b": "45", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.1038732853775675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3544498566561364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.6351437070132633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.3237927266471976, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.389437579459534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.8846118179077216, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.0354653892785617, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.116676949801009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3247039305154432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5397947618073661, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4082919692362556, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.47169045723684533, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4391844473524337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36954757040461883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10902053100387783, - 0.10844025774197756, - 0.10264421012288441 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11700490851601765, - 0.1191591860878799, - 0.11712636375995585 - ], - "complex_smallest_replica_mixing": [ - 0.044771968854282536, - 0.05047694753577107, - 0.036048064085447265 - ], - "solvent_smallest_replica_mixing": [ - 0.034378159757330634, - 0.04111338100102145, - 0.04474216380182002 - ], - "complex_equilibration_iterations": [ - 201.0, - 741.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 947.7356567382812, - 324.03289794921875, - 684.5336303710938 - ], - "solvent_production_iterations": [ - 796.9307250976562, - 781.3339233398438, - 1124.5458984375 - ] - }, - { - "ligand_a": "26", - "ligand_b": "44", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.7411135755994778, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.044735463777201265, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -21.73895337883068, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -21.64221150026545, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -21.675993977875436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -20.971887572752703, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -20.936709176115432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -20.925221381304997, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2107552489823286, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.28149284539708397, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21245089415406299, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.15528119479392793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16477591421895163, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1607922141947435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13939074194217077, - 0.14287137119159168, - 0.13734820148647617 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13227762821286015, - 0.13337273284087492, - 0.13172632820660674 - ], - "complex_smallest_replica_mixing": [ - 0.11195995785036882, - 0.11935286935286936, - 0.11307420494699646 - ], - "solvent_smallest_replica_mixing": [ - 0.10768452982810921, - 0.12512899896800825, - 0.11046511627906977 - ], - "complex_equilibration_iterations": [ - 101.0, - 361.0, - 301.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 748.2116088867188, - 449.23980712890625, - 783.727294921875 - ], - "solvent_production_iterations": [ - 1154.833251953125, - 1081.2716064453125, - 1095.959716796875 - ] - }, - { - "ligand_a": "42", - "ligand_b": "44", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.6225008075812128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.05033077955011317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.6877804817882842, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.7778442964484962, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.800429047072172, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.12346095869669745, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.15102788028250494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.12406256358611105, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.09706574488577216, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09540671345458654, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09971276747633244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.052446900280529535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05304841951069461, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.059344537370274945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09719772771582944, - 0.09751609979933724, - 0.09686897551937802 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10762965162702472, - 0.10657593231271582, - 0.10768334883618873 - ], - "complex_smallest_replica_mixing": [ - 0.09428794992175274, - 0.08506616257088846, - 0.09802538787023977 - ], - "solvent_smallest_replica_mixing": [ - 0.09959555106167846, - 0.10313447927199192, - 0.10161779575328615 - ], - "complex_equilibration_iterations": [ - 721.0, - 941.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 591.919189453125, - 388.2981262207031, - 375.587890625 - ], - "solvent_production_iterations": [ - 1066.893310546875, - 1045.1463623046875, - 915.8125610351562 - ] - }, - { - "ligand_a": "28", - "ligand_b": "39", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.4079463338651601, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5870619514635025, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -0.2693560512456666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.0832523998890833, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3059281005464435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.10691290620707049, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20258750118706959, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.13234175638696605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2870896067389376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.48945255339126814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33835747713989595, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8169225474654268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6315822514059269, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6887551946222837, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.02755337307884616, - 0.030481157151909934, - 0.01629638786548246 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05030926187071797, - 0.055598037351500325, - 0.04833200449705596 - ], - "complex_smallest_replica_mixing": [ - 0.0, - 0.006675567423230975, - 0.002635046113306983 - ], - "solvent_smallest_replica_mixing": [ - 0.011210762331838564, - 0.011880687563195146, - 0.012133468149646108 - ], - "complex_equilibration_iterations": [ - 1041.0, - 501.0, - 481.0 - ], - "solvent_equilibration_iterations": [ - 661.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 473.4897155761719, - 763.3258666992188, - 695.7334594726562 - ], - "solvent_production_iterations": [ - 725.8027954101562, - 1013.5916137695312, - 1179.5323486328125 - ] - }, - { - "ligand_a": "42", - "ligand_b": "64", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.1685400664023788, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2909204430011233, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -18.102453334840337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.69852786183022, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.30036526853457, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -17.069485444042694, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.802827851674557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.723412970280748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0613592168146173, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8797179973220896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1271900466556284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.757935656608963, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7741916785010033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8172989793723766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14440478816406938, - 0.14291424819522672, - 0.1535061065239205 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14415899947671504, - 0.14869197789170516, - 0.14861393627725558 - ], - "complex_smallest_replica_mixing": [ - 0.04552352048558422, - 0.05434782608695652, - 0.0570430733410943 - ], - "solvent_smallest_replica_mixing": [ - 0.05030333670374115, - 0.05232558139534884, - 0.04853387259858443 - ], - "complex_equilibration_iterations": [ - 681.0, - 941.0, - 281.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 412.4165954589844, - 502.97564697265625, - 534.8042602539062 - ], - "solvent_production_iterations": [ - 1040.3408203125, - 1086.7060546875, - 954.8700561523438 - ] - }, - { - "ligand_a": "26", - "ligand_b": "57", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.6868904409726362, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.058201444692241804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -5.96688776537278, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.9192692632827635, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.856446483666831, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -6.61632611263941, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.6363516441649075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.550597078435968, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1661925735235877, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18553208807625424, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16878968516864865, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1413001922671605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13594722905378342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15138207091481334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14707864271315468, - 0.14797569552222634, - 0.14720845569797342 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14982726097160223, - 0.149874142821991, - 0.14995965999543445 - ], - "complex_smallest_replica_mixing": [ - 0.09474017743979721, - 0.10276796230859835, - 0.07975679542203147 - ], - "solvent_smallest_replica_mixing": [ - 0.09049544994944388, - 0.10490394337714863, - 0.10667340748230536 - ], - "complex_equilibration_iterations": [ - 421.0, - 301.0, - 601.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 733.0402221679688, - 567.9105834960938, - 701.5654907226562 - ], - "solvent_production_iterations": [ - 1014.2537231445312, - 1119.96630859375, - 1010.610107421875 - ] - }, - { - "ligand_a": "33", - "ligand_b": "48 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 5.527931771885318, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6286161908798463, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.4994216473908113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.022740419424690347, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.9912521723364126, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -6.5511117447723475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.208565996055922, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.337531813979598, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.171387278649096, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20659271487079198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17776462736486495, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2629407080656747, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25497739664069485, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2967829659557348, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11778158368932533, - 0.12178721415445973, - 0.12207089868194157 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16020489851136996, - 0.156632491059225, - 0.1565499629287879 - ], - "complex_smallest_replica_mixing": [ - 0.09020902090209021, - 0.07789651293588301, - 0.08633295838020247 - ], - "solvent_smallest_replica_mixing": [ - 0.09462982273201251, - 0.09004127966976264, - 0.09251769464105157 - ], - "complex_equilibration_iterations": [ - 181.0, - 221.0, - 221.0 - ], - "solvent_equilibration_iterations": [ - 81.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 989.2366943359375, - 586.5092163085938, - 619.48681640625 - ], - "solvent_production_iterations": [ - 949.3969116210938, - 1061.239013671875, - 791.9459228515625 - ] - }, - { - "ligand_a": "54", - "ligand_b": "64", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 1.0891187803449789, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13462962928922048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -16.083252211583645, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.116813561465975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.170276216673024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -17.034927361225268, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.34131995895327, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.261451010579034, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8945835456023364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6973375310105124, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9161520294411536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7705827988393477, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7503612193621484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7227862358026972, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1605151829950746, - 0.16107666582909455, - 0.1599452736199434 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16360453149825593, - 0.16515085843534089, - 0.15921085863825662 - ], - "complex_smallest_replica_mixing": [ - 0.06983930778739184, - 0.06039173014145811, - 0.07120500782472614 - ], - "solvent_smallest_replica_mixing": [ - 0.059244126659857, - 0.07002022244691608, - 0.0672396359959555 - ], - "complex_equilibration_iterations": [ - 381.0, - 161.0, - 721.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 658.0967407226562, - 917.1422119140625, - 654.587646484375 - ], - "solvent_production_iterations": [ - 874.1232299804688, - 981.4843139648438, - 1051.5538330078125 - ] - }, - { - "ligand_a": "27", - "ligand_b": "48 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 3.7418132968610496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7042707179920029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.081188845982102, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.5516928735895394, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.8800364047698856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -7.547010416284745, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.606180713871782, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.585166884768151, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.40718231032990754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3103235937750504, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19179774393032073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1963547179105671, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19304122901068263, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17882895571895102, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1082886430344827, - 0.11171984038459262, - 0.11074378276772684 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15324450183734642, - 0.15035054133321823, - 0.15144294799541336 - ], - "complex_smallest_replica_mixing": [ - 0.07287705956907478, - 0.06621392190152801, - 0.07887077997671711 - ], - "solvent_smallest_replica_mixing": [ - 0.09277047522750252, - 0.10768452982810921, - 0.09479271991911022 - ], - "complex_equilibration_iterations": [ - 421.0, - 821.0, - 281.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 386.33251953125, - 460.3756408691406, - 638.1552734375 - ], - "solvent_production_iterations": [ - 1132.9937744140625, - 971.3157348632812, - 1277.28125 - ] - }, - { - "ligand_a": "32", - "ligand_b": "34", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.1618872572686247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.18500814965086668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.0582836586899336, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.6235960198442774, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.738386201828718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.6729247781867054, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.6335877951835565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.6280915351867912, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.08394906338784877, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0872739087590196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09327857611636775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10006214593682301, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0794313910835356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0851251195288698, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12064211891822821, - 0.11710670352829514, - 0.12237543027340533 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1391528694062679, - 0.14119744343155682, - 0.14057527600195582 - ], - "complex_smallest_replica_mixing": [ - 0.10228677379480841, - 0.10973597359735973, - 0.11071932299012693 - ], - "solvent_smallest_replica_mixing": [ - 0.1332982086406744, - 0.134479271991911, - 0.1390293225480283 - ], - "complex_equilibration_iterations": [ - 381.0, - 181.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 101.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 654.2491455078125, - 716.078857421875, - 664.169189453125 - ], - "solvent_production_iterations": [ - 899.4306640625, - 1280.4515380859375, - 1155.8218994140625 - ] - }, - { - "ligand_a": "33", - "ligand_b": "41 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.8422808734139524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.33397147038016306, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 4.250010963765794, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.989305775246887, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.33128911414068, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 5.425736296761189, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.3199045930555, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.351807583578532, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6914183975664053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3607592094359205, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5548301046518901, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7930079369835551, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9450946529716585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9502782081706821, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08188509348286137, - 0.01960048794498605, - 0.08658103446994302 - ], - "solvent_smallest_mbar_overlaps": [ - 0.049001226659117006, - 0.05166618605238598, - 0.050584701202894065 - ], - "complex_smallest_replica_mixing": [ - 0.019359145527369826, - 0.0, - 0.016398158803222096 - ], - "solvent_smallest_replica_mixing": [ - 0.007077856420626896, - 0.012133468149646108, - 0.007583417593528817 - ], - "complex_equilibration_iterations": [ - 501.0, - 421.0, - 261.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 469.4413757324219, - 893.0258178710938, - 632.4476318359375 - ], - "solvent_production_iterations": [ - 1099.9893798828125, - 909.8939819335938, - 874.1201171875 - ] - }, - { - "ligand_a": "42", - "ligand_b": "51", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.7698765521859494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.30251278604137605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.902361543531936, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.422623342901703, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.10011472755464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.9418154915428876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.1810958402709186, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9925586256166243, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.16057105657086404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1327055445700247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14493864284289, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0684413366457518, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07731350155892178, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07089577937405432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08652787134066617, - 0.09296746238895921, - 0.09069980272135761 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10643888556526572, - 0.10781098271570924, - 0.10656180558190365 - ], - "complex_smallest_replica_mixing": [ - 0.07011686143572621, - 0.069376026272578, - 0.07555178268251274 - ], - "solvent_smallest_replica_mixing": [ - 0.1231041456016178, - 0.09934277047522751, - 0.10237613751263903 - ], - "complex_equilibration_iterations": [ - 801.0, - 781.0, - 821.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 515.845458984375, - 689.1632080078125, - 751.850830078125 - ], - "solvent_production_iterations": [ - 998.47900390625, - 933.93310546875, - 1003.80908203125 - ] - }, - { - "ligand_a": "53", - "ligand_b": "58", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.11759000266259356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11622613868899585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 14.257360337687842, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.382238336286633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.326374881253958, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 14.36261850299074, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.587183062605348, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.368941997620121, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3450249761569856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3792538525628989, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.38494933327879494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.27726851757921267, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2724073877326366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2869497279578779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12147624200184269, - 0.12624784677263182, - 0.12687540292815852 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12619666990635114, - 0.1274343828359566, - 0.12396554620413851 - ], - "complex_smallest_replica_mixing": [ - 0.05917622523461939, - 0.06531204644412192, - 0.06285551763367463 - ], - "solvent_smallest_replica_mixing": [ - 0.059403437815975735, - 0.06066734074823053, - 0.05030333670374115 - ], - "complex_equilibration_iterations": [ - 81.0, - 621.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 740.3218383789062, - 554.77001953125, - 590.0292358398438 - ], - "solvent_production_iterations": [ - 1075.1607666015625, - 1114.017822265625, - 988.8834838867188 - ] - }, - { - "ligand_a": "27", - "ligand_b": "45", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.7179187664519646, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.8394776813464873, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.062902513025338, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.779580516985926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.193186321343644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.3992196362707294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.792412998493295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.6902804172349883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3726173299456231, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.37812515221385645, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29556500414748943, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.44967712950701544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34647354701595057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3439112816238681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.0971900107738962, - 0.09741694312006574, - 0.09278376333405888 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09267048680814473, - 0.08927006032092961, - 0.09182404563144861 - ], - "complex_smallest_replica_mixing": [ - 0.04430379746835443, - 0.04704097116843703, - 0.019204389574759947 - ], - "solvent_smallest_replica_mixing": [ - 0.03766430738119313, - 0.04979777553083923, - 0.05030333670374115 - ], - "complex_equilibration_iterations": [ - 261.0, - 681.0, - 541.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 566.7704467773438, - 534.225830078125, - 523.282470703125 - ], - "solvent_production_iterations": [ - 681.2705688476562, - 1052.554443359375, - 1129.2183837890625 - ] - }, - { - "ligand_a": "35", - "ligand_b": "49", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.3610361859237057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5636806397727788, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.9508751983059853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.903284977876117, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.740910157968007, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.180188030542565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.082402067119004, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.2493716787174236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1314140879068599, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1327662333643356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11254068834460194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.07947382650300673, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06671161450996889, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08116312826252209, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.0942119181699702, - 0.10003132622605075, - 0.10382772652196659 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10698909580799397, - 0.10789781086390642, - 0.10528159687934219 - ], - "complex_smallest_replica_mixing": [ - 0.07167235494880546, - 0.08655221745350501, - 0.08856502242152467 - ], - "solvent_smallest_replica_mixing": [ - 0.10313447927199192, - 0.10212335692618807, - 0.09908998988877654 - ], - "complex_equilibration_iterations": [ - 241.0, - 601.0, - 661.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 780.3241577148438, - 702.3406982421875, - 726.5068969726562 - ], - "solvent_production_iterations": [ - 922.42626953125, - 1187.5845947265625, - 919.1967163085938 - ] - }, - { - "ligand_a": "27", - "ligand_b": "28", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.5424387220790896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.29404623294629895, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -4.3747733701248395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.176516069358224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.7329945391391925, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.793874593741024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.61632319910244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.50140235201606, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.15452749022805204, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16060831221972172, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2145758250786756, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.14550771590594871, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2025728848648705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16031445053668875, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10767606958717625, - 0.10934764182587174, - 0.1030911323256562 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11108467072590171, - 0.1133442613306942, - 0.10918882820896782 - ], - "complex_smallest_replica_mixing": [ - 0.08008429926238145, - 0.06995581737849779, - 0.07595870206489676 - ], - "solvent_smallest_replica_mixing": [ - 0.08998988877654196, - 0.062023939064200215, - 0.0664754953076121 - ], - "complex_equilibration_iterations": [ - 101.0, - 641.0, - 1321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 161.0, - 81.0 - ], - "complex_production_iterations": [ - 822.2294311523438, - 718.2532348632812, - 320.8578186035156 - ], - "solvent_production_iterations": [ - 1043.5994873046875, - 623.1654052734375, - 1080.6495361328125 - ] - }, - { - "ligand_a": "27", - "ligand_b": "43 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.8457655744418688, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08049437497779284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.3111365838973503, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.293077937565434, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.459885330944038, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.5361771188939515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.46733284220051, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.523293167986754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2673014285720948, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23190192778885926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24250756843875307, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.24703836936826218, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21466696386506742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24249264051422348, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10798653449746974, - 0.10442114154059232, - 0.10993553908300249 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1387193231759296, - 0.13814743176256272, - 0.14003269488221562 - ], - "complex_smallest_replica_mixing": [ - 0.06300345224395858, - 0.06530494821634063, - 0.06494057724957555 - ], - "solvent_smallest_replica_mixing": [ - 0.08518705763397372, - 0.0859453993933266, - 0.07839632277834525 - ], - "complex_equilibration_iterations": [ - 261.0, - 261.0, - 821.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 620.739501953125, - 818.4461059570312, - 730.3697509765625 - ], - "solvent_production_iterations": [ - 926.7564086914062, - 1248.5771484375, - 1051.0218505859375 - ] - }, - { - "ligand_a": "60", - "ligand_b": "67", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.1490473355201019, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11146628752088021, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 40.622169248104285, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 40.700601303671526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 40.52822273845994, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 41.79268030868305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 41.855957206131684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 41.64949778198131, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7685922446448995, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5755897378500976, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.629498670573642, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.555246088124322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6540939385775308, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7682316630783864, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.21171219120722184, - 0.21842994371566585, - 0.2152402082031755 - ], - "solvent_smallest_mbar_overlaps": [ - 0.2160520083524805, - 0.21405745696335565, - 0.21567895135276216 - ], - "complex_smallest_replica_mixing": [ - 0.11710323574730354, - 0.11798179059180576, - 0.12092882991556092 - ], - "solvent_smallest_replica_mixing": [ - 0.12841253791708795, - 0.1195097037793667, - 0.11931243680485339 - ], - "complex_equilibration_iterations": [ - 701.0, - 681.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 505.07623291015625, - 763.9323120117188, - 713.4662475585938 - ], - "solvent_production_iterations": [ - 1052.9417724609375, - 848.340576171875, - 558.4597778320312 - ] - }, - { - "ligand_a": "53", - "ligand_b": "63", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 1.002126417137891, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1573796631624659, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -16.91512204137975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.802220847166403, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.61068688587442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -17.912010391782275, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.71623829863726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.706160335414705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7733958844304597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9425569196444352, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1202602098511139, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6987762472944413, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7454144092163684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6899930123701271, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16080200955084317, - 0.15581555849111706, - 0.1630584514654936 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16374963850635185, - 0.16322272669523302, - 0.15963758756332744 - ], - "complex_smallest_replica_mixing": [ - 0.06288156288156288, - 0.05910987482614743, - 0.06356968215158924 - ], - "solvent_smallest_replica_mixing": [ - 0.0659757330637007, - 0.06496461071789686, - 0.06547017189079879 - ], - "complex_equilibration_iterations": [ - 361.0, - 561.0, - 1181.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 803.2766723632812, - 597.8485717773438, - 335.07342529296875 - ], - "solvent_production_iterations": [ - 1009.0049438476562, - 963.7833862304688, - 1086.7950439453125 - ] - }, - { - "ligand_a": "28", - "ligand_b": "38 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -4.345723253305122, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.2577410495551333, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.13383932451192, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.46644671736674803, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.1263296605478526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.141720338294772, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.002128175531563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.16670554366251, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.39083547337543134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.30933428092956905, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29361173668224433, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6307688307589605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.549830435521152, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6117699554359978, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11747768410584022, - 0.10993346335509559, - 0.13208370168943104 - ], - "solvent_smallest_mbar_overlaps": [ - 0.059261446927405925, - 0.06462979979095239, - 0.05841649013747954 - ], - "complex_smallest_replica_mixing": [ - 0.036298568507157465, - 0.027308192457737322, - 0.06242460796139928 - ], - "solvent_smallest_replica_mixing": [ - 0.015419615773508595, - 0.011627906976744186, - 0.014337851929092805 - ], - "complex_equilibration_iterations": [ - 1021.0, - 461.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 575.6873779296875, - 829.39453125, - 704.1691284179688 - ], - "solvent_production_iterations": [ - 946.8577270507812, - 1031.1873779296875, - 992.1495361328125 - ] - }, - { - "ligand_a": "27", - "ligand_b": "39", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.1882894609522685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20072588718428663, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.495570753690799, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.095164846661288, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.180512739476779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.105276646498101, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.172861086069574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.9282422244043853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.34173425048886363, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4771803897307186, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4345203550444016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5647605054868827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.648265062662908, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6925343846391889, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.06657920993337328, - 0.09403191789420458, - 0.07421932646383239 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05580010449480898, - 0.050073870007926485, - 0.05156933279957184 - ], - "complex_smallest_replica_mixing": [ - 0.01692524682651622, - 0.03136882129277566, - 0.018833849329205368 - ], - "solvent_smallest_replica_mixing": [ - 0.01616266944734098, - 0.007916241062308479, - 0.009858442871587462 - ], - "complex_equilibration_iterations": [ - 581.0, - 421.0, - 61.0 - ], - "solvent_equilibration_iterations": [ - 81.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 712.169189453125, - 801.5846557617188, - 665.9134521484375 - ], - "solvent_production_iterations": [ - 1080.4259033203125, - 936.7381591796875, - 855.4047241210938 - ] - }, - { - "ligand_a": "30 flip", - "ligand_b": "37", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -3.759675170968455, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2896492318937579, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.4906496318616753, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.8183412794562064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.1128166765596172, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.2500934179757877, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.319095775189958, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.28802873186212, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.12949276188734876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10493435888053289, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1217533183186648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16910299938533793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1697000590090215, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17132650099172755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10521261971184516, - 0.10518487086254713, - 0.10867138823778152 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11629330756099329, - 0.11864205461477918, - 0.11772028972936303 - ], - "complex_smallest_replica_mixing": [ - 0.08436532507739938, - 0.09607577807848444, - 0.08764607679465776 - ], - "solvent_smallest_replica_mixing": [ - 0.08834048640915594, - 0.09024266936299292, - 0.09536354056902002 - ], - "complex_equilibration_iterations": [ - 61.0, - 521.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 601.0, - 21.0, - 101.0 - ], - "complex_production_iterations": [ - 772.4156494140625, - 634.0284423828125, - 444.1830749511719 - ], - "solvent_production_iterations": [ - 734.51220703125, - 942.7828979492188, - 911.6219482421875 - ] - }, - { - "ligand_a": "52", - "ligand_b": "53", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.0932209068675762, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.19188285908876931, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.0951150386630486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.639339669261652, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.953781474979408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.959558352697722, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9925454137280845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.015795137081031, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.09356205731397171, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11850921229114127, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11508872714747052, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10050935884592663, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09315420255613097, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10035067454931293, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11978605224970794, - 0.11343975543325885, - 0.11587793465957062 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10823019069810894, - 0.1076907459552315, - 0.10996314336773504 - ], - "complex_smallest_replica_mixing": [ - 0.09810554803788904, - 0.11389280677009873, - 0.10344827586206896 - ], - "solvent_smallest_replica_mixing": [ - 0.10717896865520728, - 0.10995955510616785, - 0.11172901921132457 - ], - "complex_equilibration_iterations": [ - 521.0, - 581.0, - 781.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 913.5924072265625, - 497.4184875488281, - 467.22515869140625 - ], - "solvent_production_iterations": [ - 864.6687622070312, - 1010.95068359375, - 943.3825073242188 - ] - }, - { - "ligand_a": "27", - "ligand_b": "31", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -3.534932922288389, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3871960069891485, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -18.51480379856825, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.82040790857121, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -19.431450983295814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -15.396123368225927, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -15.466462411620235, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -15.299278143723928, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.18141342484870127, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1628267980206029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1216950175856428, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.19164542054595687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18039145272320795, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19174091600571846, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10031872823053838, - 0.10186512371273272, - 0.09852519045261025 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1378776404311383, - 0.137209258879188, - 0.13966913758240507 - ], - "complex_smallest_replica_mixing": [ - 0.08353437876960193, - 0.08911368015414259, - 0.08262967430639324 - ], - "solvent_smallest_replica_mixing": [ - 0.07709807886754297, - 0.07002022244691608, - 0.07128412537917088 - ], - "complex_equilibration_iterations": [ - 341.0, - 961.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 598.27734375, - 441.3376770019531, - 735.7548217773438 - ], - "solvent_production_iterations": [ - 1041.7464599609375, - 1123.9368896484375, - 1042.675537109375 - ] - }, - { - "ligand_a": "60", - "ligand_b": "63", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.8744011264054359, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1578238584856604, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.4261054612142532, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.51848656535197, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.7945801724590176, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.28014640635203575, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32311486163679487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2807699122022363, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.07965130910653975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06160955181789803, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06796411528959251, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06752387043736159, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.055130167238704585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0598536448810949, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11220412526374153, - 0.11269130736150092, - 0.11213479462262167 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10044648735985512, - 0.09990305411878743, - 0.10010236397684824 - ], - "complex_smallest_replica_mixing": [ - 0.11713735558408216, - 0.11233211233211234, - 0.11216730038022814 - ], - "solvent_smallest_replica_mixing": [ - 0.09327603640040445, - 0.09453993933265925, - 0.0935288169868554 - ], - "complex_equilibration_iterations": [ - 441.0, - 361.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 626.9154663085938, - 830.4467163085938, - 613.66015625 - ], - "solvent_production_iterations": [ - 773.119140625, - 1158.4588623046875, - 949.9993896484375 - ] - }, - { - "ligand_a": "27", - "ligand_b": "46 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.467678479136409, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.44040083722756057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.4442591193426433, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.2842225304503425, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.3289958164223754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.1399530460727558, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.1369813947784811, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.3775075879548974, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.26914943353667264, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2983165536399282, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2676810737373147, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2135445715749029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20285187578247632, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.262376488350643, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1077363855770104, - 0.11146501438709215, - 0.10639092188200056 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09536974288070998, - 0.09483594083040661, - 0.09435918086172836 - ], - "complex_smallest_replica_mixing": [ - 0.07002706359945873, - 0.07801822323462415, - 0.06654456654456654 - ], - "solvent_smallest_replica_mixing": [ - 0.07633973710819009, - 0.07482124616956078, - 0.08854818523153943 - ], - "complex_equilibration_iterations": [ - 521.0, - 1121.0, - 361.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 401.0 - ], - "complex_production_iterations": [ - 518.9212036132812, - 362.762451171875, - 644.8992919921875 - ], - "solvent_production_iterations": [ - 985.4127197265625, - 1108.0205078125, - 628.9033203125 - ] - }, - { - "ligand_a": "27", - "ligand_b": "47 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.2625644977925834, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.38462745054775793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -6.586902482110008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.049086463746974, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.956017928339143, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -6.28166737539024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.143991754592534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.378654250835602, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.22222626791843053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3525280819152037, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24550908884351183, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2686376867121204, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2462965202443426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24331494077201915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13006270536834114, - 0.1164583587612322, - 0.12837991650738315 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15308210274110332, - 0.14847714137041437, - 0.15479151117650153 - ], - "complex_smallest_replica_mixing": [ - 0.08977110157367668, - 0.09105431309904154, - 0.0932657926102503 - ], - "solvent_smallest_replica_mixing": [ - 0.07929399367755532, - 0.09074823053589484, - 0.0872093023255814 - ], - "complex_equilibration_iterations": [ - 601.0, - 121.0, - 321.0 - ], - "solvent_equilibration_iterations": [ - 101.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 648.3645629882812, - 355.1963195800781, - 638.7890625 - ], - "solvent_production_iterations": [ - 939.6019287109375, - 1049.8836669921875, - 1045.121337890625 - ] - }, - { - "ligand_a": "27", - "ligand_b": "38 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.0079337373035537, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.4819511716918248, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.0305375988819736, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.703546699227143, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.654242976493416, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.7332780041755078, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.7629684469223075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.8682796115940559, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.16994313941809647, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2593005705868192, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19005068810631753, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6185975634284724, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5564252159999209, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6042791154104163, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.023939879410261152, - 0.1059461282132242, - 0.12104711502087703 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05202101572529688, - 0.04805108784257843, - 0.05651796537415518 - ], - "complex_smallest_replica_mixing": [ - 0.0012360939431396785, - 0.03774289985052317, - 0.05213764337851929 - ], - "solvent_smallest_replica_mixing": [ - 0.007583417593528817, - 0.008341759352881698, - 0.008088978766430738 - ], - "complex_equilibration_iterations": [ - 381.0, - 661.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 672.8598022460938, - 703.0514526367188, - 865.7425537109375 - ], - "solvent_production_iterations": [ - 895.702880859375, - 1220.6513671875, - 1053.0220947265625 - ] - }, - { - "ligand_a": "60", - "ligand_b": "61", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 1.0121384679115453, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2611063780366118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.5961513305568156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.1958048381833715, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.8843592543821175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.0070941711277284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.8021663850746896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.8306394631852503, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3187805969318511, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19555241371133283, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25397347362121925, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1145697621267692, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11747121543030743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11155019005440185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08117480378350321, - 0.08497950730457032, - 0.0901697061986962 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08940284104507958, - 0.09213339677056917, - 0.09221039101481719 - ], - "complex_smallest_replica_mixing": [ - 0.0397456279809221, - 0.054770318021201414, - 0.04866008462623413 - ], - "solvent_smallest_replica_mixing": [ - 0.07027300303336703, - 0.07677165354330709, - 0.08240647118301314 - ], - "complex_equilibration_iterations": [ - 741.0, - 301.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 221.0, - 21.0 - ], - "complex_production_iterations": [ - 284.1033630371094, - 809.2996215820312, - 413.738037109375 - ], - "solvent_production_iterations": [ - 836.7373046875, - 835.8079833984375, - 920.4960327148438 - ] - }, - { - "ligand_a": "31", - "ligand_b": "35", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.7818735663957428, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10575388125044947, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 7.031196149637444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.035635337257395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.256855895473677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.3144142483739, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.337118265049246, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.326534169758142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.15518802554259126, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17375630053569255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1522892178229305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.12008705705845069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12416728302985836, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12646326409439682, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13607441893238753, - 0.13907946024712303, - 0.13405588355125608 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14557620882453667, - 0.14801997870887929, - 0.14710387472411304 - ], - "complex_smallest_replica_mixing": [ - 0.12839248434237996, - 0.12976022566995768, - 0.12564766839378239 - ], - "solvent_smallest_replica_mixing": [ - 0.134479271991911, - 0.1430738119312437, - 0.13801820020222447 - ], - "complex_equilibration_iterations": [ - 1041.0, - 581.0, - 841.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 463.51544189453125, - 406.7758483886719, - 577.58349609375 - ], - "solvent_production_iterations": [ - 1111.818359375, - 1144.2830810546875, - 1089.7447509765625 - ] - }, - { - "ligand_a": "43 flip", - "ligand_b": "47 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.5216311421586681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09175530329096994, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -8.713636624372642, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.697011014843946, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.51617874413207, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -9.171597543714084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.184346959183127, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.135775306927448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.0317500122760595, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.051298782861276586, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.030345711530220296, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06979375793073982, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08008999496827904, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0713903780214473, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11389578415974388, - 0.11695078367667777, - 0.11201927665876223 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15111920422058728, - 0.14941045063876554, - 0.1498550221895398 - ], - "complex_smallest_replica_mixing": [ - 0.1220136518771331, - 0.11726659167604049, - 0.11783107403545359 - ], - "solvent_smallest_replica_mixing": [ - 0.15722952477249746, - 0.14610717896865522, - 0.15040444893832153 - ], - "complex_equilibration_iterations": [ - 241.0, - 221.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 848.2753295898438, - 385.4294738769531, - 805.8203125 - ], - "solvent_production_iterations": [ - 1211.1171875, - 959.4111938476562, - 1168.7843017578125 - ] - }, - { - "ligand_a": "65", - "ligand_b": "67", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.01960588320741863, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.18471729746890023, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 45.591589871396344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 45.36090262891969, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 45.166273635827906, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 45.46108058825129, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 45.406462539192454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 45.31004065832244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.684234573374326, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8156366241861991, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6800802566311063, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6645688975941563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.62988276279556, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6245333350990454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1893409158174374, - 0.18082053686340585, - 0.17945036025787806 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16421872774563137, - 0.17049661842242764, - 0.16702360536605168 - ], - "complex_smallest_replica_mixing": [ - 0.08998988877654196, - 0.09342379958246347, - 0.08301647655259822 - ], - "solvent_smallest_replica_mixing": [ - 0.07128412537917088, - 0.08472400513478819, - 0.0737874097007224 - ], - "complex_equilibration_iterations": [ - 21.0, - 1041.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 441.0, - 61.0 - ], - "complex_production_iterations": [ - 693.3829956054688, - 501.889404296875, - 773.588623046875 - ], - "solvent_production_iterations": [ - 839.2467651367188, - 885.6258544921875, - 1023.092529296875 - ] - }, - { - "ligand_a": "32", - "ligand_b": "33", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.179030259152194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.0517389663374114, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.9956498552820383, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.8788599338691436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.9583286085695413, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.74885806422168, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.7894408259165143, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.7574487301259465, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.14312888845309776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15825007632792762, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14417901175020234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.09807984898341775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09770673935220939, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11932406468693314, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16202960108928083, - 0.16011666234367555, - 0.16121666860183703 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1681102582758695, - 0.16869227071895035, - 0.1677832433495179 - ], - "complex_smallest_replica_mixing": [ - 0.14766407119021135, - 0.15435041716328962, - 0.15937940761636107 - ], - "solvent_smallest_replica_mixing": [ - 0.1686046511627907, - 0.17037411526794743, - 0.160262891809909 - ], - "complex_equilibration_iterations": [ - 201.0, - 321.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 558.4150390625, - 452.9664306640625, - 527.8955688476562 - ], - "solvent_production_iterations": [ - 1126.757080078125, - 1093.2738037109375, - 744.432373046875 - ] - }, - { - "ligand_a": "27", - "ligand_b": "40 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.5187561861390257, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.537893409622197, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.103458806772773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.564552750112231, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.298123135277729, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 7.343225013594883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.535496298614048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.643681938370878, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.540208918860851, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5474480402750743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7577896498714666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8474415697094305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8817698130446535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7677236133511075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.04951104001028142, - 0.05748731013076601, - 0.05271936554453498 - ], - "solvent_smallest_mbar_overlaps": [ - 0.03910758176688442, - 0.03628259959113707, - 0.037704216681588035 - ], - "complex_smallest_replica_mixing": [ - 0.010166840458811261, - 0.012016021361815754, - 0.020402611534276388 - ], - "solvent_smallest_replica_mixing": [ - 0.006128702757916241, - 0.006319514661274014, - 0.006066734074823054 - ], - "complex_equilibration_iterations": [ - 81.0, - 501.0, - 161.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 1012.8939819335938, - 780.108154296875, - 405.88623046875 - ], - "solvent_production_iterations": [ - 896.1373901367188, - 1080.5101318359375, - 920.6077880859375 - ] - }, - { - "ligand_a": "42", - "ligand_b": "62", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 2.0253448053718976, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.21018319576997063, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -12.183107092686722, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.60136157391892, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.287352330028993, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -14.259400426287046, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.357754947609415, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.53070003885387, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.3342208552341612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.142894624345817, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9117886073443345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8612536546677665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7345938639824539, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8070135622870006, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11884722276994383, - 0.11352616264752845, - 0.11569504337987774 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14827759966090207, - 0.1485558525239157, - 0.14866852624481022 - ], - "complex_smallest_replica_mixing": [ - 0.03111587982832618, - 0.032915360501567396, - 0.03210313447927199 - ], - "solvent_smallest_replica_mixing": [ - 0.05358948432760364, - 0.05283114256825076, - 0.044489383215369056 - ], - "complex_equilibration_iterations": [ - 601.0, - 1361.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 367.61712646484375, - 324.552734375, - 893.2821044921875 - ], - "solvent_production_iterations": [ - 896.9915771484375, - 1101.429443359375, - 966.1402587890625 - ] - }, - { - "ligand_a": "35", - "ligand_b": "37", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.1956166617404944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.06737042284926449, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.8024093713586589, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.7602782444108178, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.8787271797598029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.063093085761805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.0148776008916394, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9502940940973206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1285969240526924, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10783074589806, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11890293734609082, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.09471755146212049, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08654169470169695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0919716659121544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11592547391606758, - 0.11398131165206901, - 0.11626284201960412 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10859015270185196, - 0.10906251238520412, - 0.10847453255806118 - ], - "complex_smallest_replica_mixing": [ - 0.10264663805436337, - 0.10520974289580515, - 0.10554561717352415 - ], - "solvent_smallest_replica_mixing": [ - 0.10345717234262126, - 0.10465116279069768, - 0.09959555106167846 - ], - "complex_equilibration_iterations": [ - 601.0, - 521.0, - 881.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 482.2532653808594, - 638.293212890625, - 586.021728515625 - ], - "solvent_production_iterations": [ - 932.3700561523438, - 1073.0833740234375, - 898.3975830078125 - ] - }, - { - "ligand_a": "33", - "ligand_b": "34", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.1531462843049207, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20252664436441087, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.6195589483129132, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16798142569637356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4376079404498668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.6764180834486773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.501894016822462, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5062750671027771, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.30588505646682035, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3334084010499026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.305114702273713, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2917022310933386, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.27775142525637125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2986128398047491, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13521024769583453, - 0.16093070482320115, - 0.1520555149967463 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17656279042090814, - 0.1751221582182672, - 0.17117549086526465 - ], - "complex_smallest_replica_mixing": [ - 0.07707509881422925, - 0.10077021822849808, - 0.0995115995115995 - ], - "solvent_smallest_replica_mixing": [ - 0.10819009100101112, - 0.09852476290832456, - 0.10540950455005056 - ], - "complex_equilibration_iterations": [ - 481.0, - 441.0, - 361.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 101.0, - 21.0 - ], - "complex_production_iterations": [ - 736.9652099609375, - 602.0918579101562, - 571.3143920898438 - ], - "solvent_production_iterations": [ - 926.4125366210938, - 982.567138671875, - 816.1251220703125 - ] - }, - { - "ligand_a": "37", - "ligand_b": "60", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.6613361736944867, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1637888225306365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -18.553871291384795, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.743354519456688, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.8739948744321, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -19.326735241341073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -19.30571550374266, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -19.52277846127331, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9184158727309317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9340654670699187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9675696273877287, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6867411657692138, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.689810078298941, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.761791192340199, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16642959216918493, - 0.16174208228669373, - 0.15403076721627076 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1612941597538791, - 0.16697052629283077, - 0.16305960184427856 - ], - "complex_smallest_replica_mixing": [ - 0.07472178060413355, - 0.05707610146862483, - 0.07290533188248095 - ], - "solvent_smallest_replica_mixing": [ - 0.07583417593528817, - 0.06001021450459653, - 0.06395348837209303 - ], - "complex_equilibration_iterations": [ - 741.0, - 501.0, - 161.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 605.936767578125, - 591.0973510742188, - 523.19091796875 - ], - "solvent_production_iterations": [ - 1044.6094970703125, - 1061.60205078125, - 974.287353515625 - ] - }, - { - "ligand_a": "32", - "ligand_b": "41 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.902513112094728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.25764570308779605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.9373337639321474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.71380427278869, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4098683694934221, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.72055078859683, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.652840506244364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.39515444765725, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6767216723449133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.45406123267049, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8424488667859742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6799204908964954, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7362846780784911, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7079661072867138, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09061543750732894, - 0.10031937559747511, - 0.09976272828780852 - ], - "solvent_smallest_mbar_overlaps": [ - 0.06362649023864388, - 0.06208007352548995, - 0.06353725018969235 - ], - "complex_smallest_replica_mixing": [ - 0.02614015572858732, - 0.029294653014789535, - 0.02861230329041488 - ], - "solvent_smallest_replica_mixing": [ - 0.009605662285136502, - 0.011375126390293226, - 0.016087844739530132 - ], - "complex_equilibration_iterations": [ - 201.0, - 241.0, - 601.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 432.8305969238281, - 983.81201171875, - 308.6068420410156 - ], - "solvent_production_iterations": [ - 1156.798583984375, - 1011.9566650390625, - 997.8770141601562 - ] - }, - { - "ligand_a": "23", - "ligand_b": "42", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.6098164098845089, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08360735535472719, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.29567782580516, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.497846652618684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.42354969859208, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 19.01617130487988, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.020439763160436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.00991233862913, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.004971755938916, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9174809213127859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8483186700970206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7373089105027106, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7048643522145218, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6611600743786289, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16055178498854017, - 0.1615743382770758, - 0.1594515734198618 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16398288008040096, - 0.15866347212697463, - 0.16964129531278846 - ], - "complex_smallest_replica_mixing": [ - 0.06271576524741082, - 0.07073813708260106, - 0.062625250501002 - ], - "solvent_smallest_replica_mixing": [ - 0.06449948400412797, - 0.05813953488372093, - 0.07457027300303337 - ], - "complex_equilibration_iterations": [ - 261.0, - 861.0, - 1001.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 571.1142578125, - 520.6887817382812, - 606.2902221679688 - ], - "solvent_production_iterations": [ - 982.4154052734375, - 1048.5333251953125, - 1157.1357421875 - ] - }, - { - "ligand_a": "36", - "ligand_b": "52", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.6005656924444174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2019448305977679, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.307156886013754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.751136011531198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.393759910551335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.998522286334306, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.142729842753349, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.112497756341884, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.21260801794214187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16428748111047334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19457922004537292, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.14367306225697685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12518300536197974, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12546761172669998, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1349796893595279, - 0.13725155065067596, - 0.13724017101641833 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12382900337521754, - 0.1224077855952815, - 0.12267692102971277 - ], - "complex_smallest_replica_mixing": [ - 0.11508452535760728, - 0.12313003452243959, - 0.1055878084179971 - ], - "solvent_smallest_replica_mixing": [ - 0.12259858442871588, - 0.11425682507583418, - 0.11703741152679474 - ], - "complex_equilibration_iterations": [ - 461.0, - 261.0, - 621.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 492.4024658203125, - 720.123291015625, - 511.7969665527344 - ], - "solvent_production_iterations": [ - 972.3619384765625, - 1067.3302001953125, - 1046.5677490234375 - ] - }, - { - "ligand_a": "51", - "ligand_b": "62", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.69194481244811, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2603771501099099, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -13.532286787924178, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.100600202849185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -13.628901311012559, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -14.340063283639651, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.52756101570561, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.469998439784991, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8473518519102197, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7483303275343004, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0233122639905128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7144978635172705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6857415793472977, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7296367434737856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1587629451299123, - 0.16404054819738376, - 0.16268392647981317 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16176878228796948, - 0.15912765473394255, - 0.1696631211757784 - ], - "complex_smallest_replica_mixing": [ - 0.05616605616605617, - 0.05849268841394826, - 0.057971014492753624 - ], - "solvent_smallest_replica_mixing": [ - 0.0634479271991911, - 0.06384065372829417, - 0.06900910010111223 - ], - "complex_equilibration_iterations": [ - 361.0, - 221.0, - 481.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 731.8613891601562, - 870.2203979492188, - 443.6617431640625 - ], - "solvent_production_iterations": [ - 982.4823608398438, - 1148.0457763671875, - 949.8275146484375 - ] - }, - { - "ligand_a": "56", - "ligand_b": "58", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.7756157892179574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13131702120223548, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.5957605522541646, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.735905452014995, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9164928132186174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.521033661705764, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.5260731676907793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.5278993557451064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.07200047114466161, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08258872213139432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08344714101941986, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.059250387878247796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05738668737440048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05961318940071934, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11647574634249912, - 0.11520092641927304, - 0.11397235207385037 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10284834278645852, - 0.10226299502985742, - 0.102051121254362 - ], - "complex_smallest_replica_mixing": [ - 0.11787365177195686, - 0.11567926455566906, - 0.11348122866894197 - ], - "solvent_smallest_replica_mixing": [ - 0.0936532507739938, - 0.09623323013415892, - 0.08872598584428716 - ], - "complex_equilibration_iterations": [ - 701.0, - 41.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 704.6013793945312, - 587.463134765625, - 734.5695190429688 - ], - "solvent_production_iterations": [ - 966.769287109375, - 935.0494995117188, - 993.0432739257812 - ] - }, - { - "ligand_a": "26", - "ligand_b": "68", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 0.82378991525047, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.059505817589307584, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.6383598968352775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.7217307018881791, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5823183972948156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.8047068454194937, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8222005023957321, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8441319024516375, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.12123019592147362, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1836585824385418, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12734755813186294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06235679191191897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0647902000006786, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06288263947305975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.114152384253352, - 0.10982776851802907, - 0.11589476765044017 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10070334089173388, - 0.10066058445202186, - 0.10084250866089742 - ], - "complex_smallest_replica_mixing": [ - 0.10061287027579162, - 0.10154241645244216, - 0.09201623815967523 - ], - "solvent_smallest_replica_mixing": [ - 0.09732052578361981, - 0.09580384226491405, - 0.09175935288169869 - ], - "complex_equilibration_iterations": [ - 41.0, - 1221.0, - 521.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 842.1924438476562, - 389.1371765136719, - 737.7183837890625 - ], - "solvent_production_iterations": [ - 830.5913696289062, - 789.7677001953125, - 817.202392578125 - ] - }, - { - "ligand_a": "28", - "ligand_b": "29", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.1613246449029817, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.47130395939698017, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.246252361922474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.370358468547774, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.017763751506635, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 4.097743595699381, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.021006800278676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.999598120707771, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.10173771741849998, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14995358218326157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13833104146498187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.12340990069133448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11390321873027179, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12042592145408375, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09981579215104415, - 0.09203393215616067, - 0.09436571977566585 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11771946934041101, - 0.11484442345246693, - 0.1143141648301069 - ], - "complex_smallest_replica_mixing": [ - 0.06953028430160692, - 0.06238615664845173, - 0.07294994675186368 - ], - "solvent_smallest_replica_mixing": [ - 0.09125379170879676, - 0.0968149646107179, - 0.0913312693498452 - ], - "complex_equilibration_iterations": [ - 381.0, - 901.0, - 121.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 911.2346801757812, - 531.318115234375, - 678.4771118164062 - ], - "solvent_production_iterations": [ - 1017.610595703125, - 1080.69873046875, - 998.764404296875 - ] - }, - { - "ligand_a": "42", - "ligand_b": "66", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.7998030090596657, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.13230884038396043, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -27.41273885137711, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -27.588694460048906, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -27.562400823818134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -26.5717975147749, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -26.775159191079446, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -26.817468402210807, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0068588809887198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9554735866827545, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9109445860999252, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.774555844733418, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8316783246617258, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.797245128890685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14738143176733165, - 0.15092650143567418, - 0.14633105112390926 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14562056840513626, - 0.14626032628412663, - 0.1511200392244859 - ], - "complex_smallest_replica_mixing": [ - 0.054090419806243274, - 0.05455904334828102, - 0.05541368743615935 - ], - "solvent_smallest_replica_mixing": [ - 0.05055611729019211, - 0.04575328614762386, - 0.048281092012133466 - ], - "complex_equilibration_iterations": [ - 141.0, - 661.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 586.702880859375, - 608.8096313476562, - 718.624267578125 - ], - "solvent_production_iterations": [ - 1117.3763427734375, - 969.9285278320312, - 856.3804931640625 - ] - }, - { - "ligand_a": "42", - "ligand_b": "54", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -2.2346174812822133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09209028889974036, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.583173663865867, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.805641904440165, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6632102235193366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.924009374373224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9146159922338892, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9172528690648956, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.05694143652150879, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.061834406910307185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06640995436368298, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.06291286118564506, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06161433698642157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05412618236060728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11335731607461069, - 0.11162686364532615, - 0.10951590339754298 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1005654999599381, - 0.10152729594006116, - 0.10141497670028113 - ], - "complex_smallest_replica_mixing": [ - 0.11612339930151339, - 0.11339937434827946, - 0.10216508795669824 - ], - "solvent_smallest_replica_mixing": [ - 0.0968149646107179, - 0.10085945399393327, - 0.10490394337714863 - ], - "complex_equilibration_iterations": [ - 281.0, - 81.0, - 521.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 796.3656616210938, - 898.1017456054688, - 666.0481567382812 - ], - "solvent_production_iterations": [ - 832.27978515625, - 818.1900634765625, - 1148.0277099609375 - ] - }, - { - "ligand_a": "30 flip", - "ligand_b": "40 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.189079607277936, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.18419295356646834, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.935739122141632, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.818373669687996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.201687448748859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.8431117481008497, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.669443546892369, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.876006123751461, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8530324107669537, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46086522752451575, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7189142230644858, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6939613084134766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6710321674168142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7694551679355999, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.05411489968760923, - 0.05985722506688071, - 0.0653711448596396 - ], - "solvent_smallest_mbar_overlaps": [ - 0.056577077441204805, - 0.057344839380823326, - 0.058745774982750576 - ], - "complex_smallest_replica_mixing": [ - 0.007975797579757976, - 0.014623172103487065, - 0.022029372496662217 - ], - "solvent_smallest_replica_mixing": [ - 0.013650151668351871, - 0.011880687563195146, - 0.012513904338153505 - ], - "complex_equilibration_iterations": [ - 181.0, - 221.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 201.0 - ], - "complex_production_iterations": [ - 713.0315551757812, - 802.4612426757812, - 844.8673706054688 - ], - "solvent_production_iterations": [ - 1087.9993896484375, - 1012.4503173828125, - 919.828369140625 - ] - }, - { - "ligand_a": "35", - "ligand_b": "36", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.8795530469481518, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.05139825038660712, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.0395994276718064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.0666750149936055, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.9486256035529557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.13055367415634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.1334543636123247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.1522328676052478, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.10102031297357061, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13024568788235696, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11298882186576474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0954484533172164, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11046715062937464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09064496614339844, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10693444170857806, - 0.10272132214747155, - 0.10600202221041945 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09915747967071256, - 0.09956965460534169, - 0.09910956156964325 - ], - "complex_smallest_replica_mixing": [ - 0.10042735042735043, - 0.09484066767830046, - 0.09385665529010238 - ], - "solvent_smallest_replica_mixing": [ - 0.09706774519716886, - 0.10490394337714863, - 0.09858442871587463 - ], - "complex_equilibration_iterations": [ - 361.0, - 681.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 770.8732299804688, - 426.3891296386719, - 599.6359252929688 - ], - "solvent_production_iterations": [ - 929.0103759765625, - 640.768798828125, - 911.695068359375 - ] - }, - { - "ligand_a": "27", - "ligand_b": "30 flip", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -0.23374179047700405, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.07983924943586498, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 4.439815033434556, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.27360223468021, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.440638302098302, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 4.628787362610728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.598206217327812, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.628287361705538, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.12470430691680462, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14198300540279007, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1323173461324661, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.08880496713165256, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07298168920568018, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08560674969754734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10357224794379721, - 0.10162566227796085, - 0.10325646267836515 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10040625516001282, - 0.09813061683668091, - 0.09708269792799806 - ], - "complex_smallest_replica_mixing": [ - 0.10453597497393118, - 0.09097320169252468, - 0.09307178631051753 - ], - "solvent_smallest_replica_mixing": [ - 0.10506050605060506, - 0.1006066734074823, - 0.10066740823136819 - ], - "complex_equilibration_iterations": [ - 81.0, - 581.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 181.0, - 21.0, - 201.0 - ], - "complex_production_iterations": [ - 718.6575317382812, - 389.86883544921875, - 614.5051879882812 - ], - "solvent_production_iterations": [ - 857.256103515625, - 1067.8280029296875, - 845.9600830078125 - ] - }, - { - "ligand_a": "26", - "ligand_b": "27", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": 2.3973595617082406, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5386385089302687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -11.573185242507748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.276652448559206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -11.117870829709624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -13.414924018447792, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -13.328433653746147, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -13.416429533707358, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3883473837201541, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.37583254954222894, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.334696868781703, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5091651426229715, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.48783613112138924, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.42188993587853807, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1120428009234638, - 0.11322750665533199, - 0.10791950224816833 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11179820200257218, - 0.10943675320981007, - 0.10445261074942844 - ], - "complex_smallest_replica_mixing": [ - 0.04399367755532139, - 0.03458498023715415, - 0.043726235741444866 - ], - "solvent_smallest_replica_mixing": [ - 0.03993933265925177, - 0.04044489383215369, - 0.033280085197018104 - ], - "complex_equilibration_iterations": [ - 101.0, - 481.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 121.0 - ], - "complex_production_iterations": [ - 660.0104370117188, - 685.5053100585938, - 727.12646484375 - ], - "solvent_production_iterations": [ - 880.7265625, - 951.1398315429688, - 1145.329345703125 - ] - }, - { - "ligand_a": "23", - "ligand_b": "66", - "system_group": "jacs_set", - "system_name": "mcl1", - "ddg": { - "magnitude": -1.5111021255698978, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11141054100286815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.625303127677428, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.8814029549963358, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.8102442522611373, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.3000759196654432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.24497213334694584, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.23859590521281876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.06469807924777272, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.047847093809264066, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05137570671390631, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.05670114558468487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06101239147760581, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.060679516041079816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10627127167367045, - 0.10695458246000122, - 0.10929027231806239 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10222928936381982, - 0.10172089779207268, - 0.10300626221255864 - ], - "complex_smallest_replica_mixing": [ - 0.09779706275033379, - 0.10545556805399325, - 0.10622914349276974 - ], - "solvent_smallest_replica_mixing": [ - 0.0968149646107179, - 0.0955510616784631, - 0.09150156412930135 - ], - "complex_equilibration_iterations": [ - 501.0, - 221.0, - 201.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 563.5961303710938, - 868.9744262695312, - 852.4202270507812 - ], - "solvent_production_iterations": [ - 970.0444946289062, - 830.4231567382812, - 971.9640502929688 - ] - }, - { - "ligand_a": "2ee", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.8795775647084318, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3776276761286893, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.4536912784062082, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8603338248166681, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.666897434996972, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.2833479181782898, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.39143226833354183, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6674096575827221, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6570554904963974, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34072565806970684, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5081417520432211, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6665383717092729, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8163779479099029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5888817583884611, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.056461399599182734, - 0.060154947678602445, - 0.0751310856064831 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10091367782305695, - 0.11240263128903717, - 0.10967424216686876 - ], - "complex_smallest_replica_mixing": [ - 0.010835913312693499, - 0.007223942208462332, - 0.01991388589881593 - ], - "solvent_smallest_replica_mixing": [ - 0.033114256825075836, - 0.032355915065722954, - 0.027300303336703743 - ], - "complex_equilibration_iterations": [ - 61.0, - 61.0, - 141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 668.4746704101562, - 745.68896484375, - 929.032470703125 - ], - "solvent_production_iterations": [ - 944.8975830078125, - 756.5707397460938, - 1111.010498046875 - ] - }, - { - "ligand_a": "2g", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.5780252546888224, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.04056628627159345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.3649967663616125, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4545057740936054, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3753449724482236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.1872735085037597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.1813006919598107, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.17065405069945536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.04057750117265197, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.052845560527840625, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.04021320333854644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.025857327955375032, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.023498281232323986, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.027954914208095837, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09878044552058456, - 0.09708472599104949, - 0.09875364410442018 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10666251892869122, - 0.10664268828929671, - 0.10650366692042895 - ], - "complex_smallest_replica_mixing": [ - 0.09674922600619196, - 0.10294117647058823, - 0.09726522187822498 - ], - "solvent_smallest_replica_mixing": [ - 0.10338725985844287, - 0.10793731041456016, - 0.10338725985844287 - ], - "complex_equilibration_iterations": [ - 61.0, - 741.0, - 61.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 1007.8345336914062, - 554.9231567382812, - 1000.3779296875 - ], - "solvent_production_iterations": [ - 881.4422607421875, - 1012.7378540039062, - 716.0064086914062 - ] - }, - { - "ligand_a": "3flw", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.7258100483153669, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.9074866511003815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -29.17124229985192, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -29.062197690290535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.9503616398084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -31.34789611518978, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -31.185458700252795, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -31.827876959454393, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.44848674867331656, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.47261217291544855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4041219697722341, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5072551507858281, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.455503273191582, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5118631449935288, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1357902952850699, - 0.13903505279928888, - 0.11728513576593438 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0956750943766252, - 0.09654844519296574, - 0.09110789434526449 - ], - "complex_smallest_replica_mixing": [ - 0.05453108535300316, - 0.051208285385500575, - 0.03913738019169329 - ], - "solvent_smallest_replica_mixing": [ - 0.0346309403437816, - 0.028965129358830145, - 0.032355915065722954 - ], - "complex_equilibration_iterations": [ - 101.0, - 261.0, - 121.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 221.0, - 21.0 - ], - "complex_production_iterations": [ - 815.210693359375, - 485.2568054199219, - 1033.310791015625 - ], - "solvent_production_iterations": [ - 837.8973388671875, - 1028.911865234375, - 870.35107421875 - ] - }, - { - "ligand_a": "3fmh", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.9616849172585198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3447449009451294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -21.593911323631563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -21.920417376039428, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -21.1279412260192, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -22.645100008515072, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.365100607584026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.517124061366644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3945424557227471, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4000529496324892, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4684739724268371, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3450197613203408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.347772519743421, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3568091014580598, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1167881873156663, - 0.11762153323541984, - 0.12523144680637682 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09914959173214109, - 0.09407936509435534, - 0.09548112394395465 - ], - "complex_smallest_replica_mixing": [ - 0.04483037156704362, - 0.047184567257559956, - 0.052072800808897875 - ], - "solvent_smallest_replica_mixing": [ - 0.03488372093023256, - 0.025278058645096056, - 0.02737226277372263 - ], - "complex_equilibration_iterations": [ - 761.0, - 81.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 81.0 - ], - "complex_production_iterations": [ - 562.6151123046875, - 922.2453002929688, - 553.8817749023438 - ], - "solvent_production_iterations": [ - 1075.195068359375, - 1111.04052734375, - 1011.9967041015625 - ] - }, - { - "ligand_a": "2n", - "ligand_b": "2s", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.367810593306217, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5225628978290502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -29.867484815452435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.61239517008578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -31.110944011749577, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -31.83407211206981, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -31.807906788872295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -32.05227687626435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6162882793231731, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4849458618389139, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.45143265825643225, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6410117316546544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4053556246369158, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4897007427409193, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1087626994315239, - 0.13732843516967827, - 0.13151246271576933 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13097873710054353, - 0.13846126286358812, - 0.12318562294253546 - ], - "complex_smallest_replica_mixing": [ - 0.037545787545787544, - 0.053865652724968315, - 0.04305740987983979 - ], - "solvent_smallest_replica_mixing": [ - 0.03869969040247678, - 0.0442366026289181, - 0.03538928210313448 - ], - "complex_equilibration_iterations": [ - 361.0, - 421.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 551.7732543945312, - 803.6861572265625, - 743.1461791992188 - ], - "solvent_production_iterations": [ - 726.2545166015625, - 1098.9659423828125, - 1055.1748046875 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2t", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -2.5872720585791136, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2252941832057906, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 20.29653214449276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.706596068684554, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.197067480691317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 22.95682033010791, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.95266011802685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 23.052531421471212, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.21188729747750418, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19890386990231262, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2161146017784014, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.28568452236874614, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25092892265846317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2326549821793647, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17664813321632364, - 0.17743318518317436, - 0.17316291805510664 - ], - "solvent_smallest_mbar_overlaps": [ - 0.18491065669698759, - 0.17624696292767658, - 0.17562800087275596 - ], - "complex_smallest_replica_mixing": [ - 0.1620305980528512, - 0.15878754171301446, - 0.16267682263329705 - ], - "solvent_smallest_replica_mixing": [ - 0.1108719052744887, - 0.11389172625127682, - 0.12209302325581395 - ], - "complex_equilibration_iterations": [ - 561.0, - 201.0, - 161.0 - ], - "solvent_equilibration_iterations": [ - 141.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 620.4325561523438, - 887.306640625, - 715.136474609375 - ], - "solvent_production_iterations": [ - 716.3477172851562, - 1095.8333740234375, - 1123.479248046875 - ] - }, - { - "ligand_a": "3flq", - "ligand_b": "2v", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 7.1855204542072215, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.8497840390952186, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -198.2457321600982, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -196.32886144318852, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -196.82400292593508, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -204.04393623308505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -204.64682267650366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -204.26439898225476, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7195887360835435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9146237165892305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8506605591513992, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.2011491631435056, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4984234554005047, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1746454205478543, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.025659711335604136, - 0.03229952954186681, - 0.028214996801271125 - ], - "solvent_smallest_mbar_overlaps": [ - 0.034830576408180804, - 0.03457064743534182, - 0.03180373432376297 - ], - "complex_smallest_replica_mixing": [ - 0.0011918951132300357, - 0.002176278563656148, - 0.0020026702269692926 - ], - "solvent_smallest_replica_mixing": [ - 0.004044489383215369, - 0.0025278058645096056, - 0.0025278058645096056 - ], - "complex_equilibration_iterations": [ - 321.0, - 161.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 668.8179931640625, - 879.16552734375, - 583.623046875 - ], - "solvent_production_iterations": [ - 677.5510864257812, - 614.6984252929688, - 1042.7860107421875 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2ee", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.758326500611652, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3155888503772828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 48.26157988288363, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 48.67463365229945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 48.82057452806779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 50.28111387234966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 50.12558445762785, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 50.625069235108334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5086115794583301, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8933960573297524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5698504818861712, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8200587294570358, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8218960303554252, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8369612330907289, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.07915371022150766, - 0.07246433690359558, - 0.052322002959341064 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10010053297993039, - 0.1021197279172699, - 0.09952933388899499 - ], - "complex_smallest_replica_mixing": [ - 0.023176761433868973, - 0.01685985247629083, - 0.009157509157509158 - ], - "solvent_smallest_replica_mixing": [ - 0.03083923154701719, - 0.030333670374115267, - 0.03058645096056623 - ], - "complex_equilibration_iterations": [ - 381.0, - 101.0, - 361.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 763.42724609375, - 711.2361450195312, - 907.604736328125 - ], - "solvent_production_iterations": [ - 1049.877685546875, - 1018.8777465820312, - 982.02880859375 - ] - }, - { - "ligand_a": "3fln", - "ligand_b": "2e", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.7927009078307055, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.05101331131045422, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.9881612284412475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.8644604702143943, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9308084611606933, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.1255766128839448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1416566415459442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1380941818943304, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.01934491985072179, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.020964901088473174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02231623526711447, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.033153079345851856, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03191516536758587, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.029091077780089764, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08385774986912523, - 0.08344491393434479, - 0.08339836170630895 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10626156936244702, - 0.10644744246502726, - 0.10731110390680526 - ], - "complex_smallest_replica_mixing": [ - 0.09270704573547589, - 0.08718371837183718, - 0.07159487776484284 - ], - "solvent_smallest_replica_mixing": [ - 0.11122345803842265, - 0.11678463094034378, - 0.10591506572295248 - ], - "complex_equilibration_iterations": [ - 381.0, - 181.0, - 281.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 895.81494140625, - 985.2058715820312, - 801.7994995117188 - ], - "solvent_production_iterations": [ - 982.7096557617188, - 1003.0968627929688, - 1244.8267822265625 - ] - }, - { - "ligand_a": "2aa", - "ligand_b": "3flq", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.8850604708113394, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.1356057836755933, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 175.49440467829044, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 178.0459149740331, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 175.85237266557766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 174.7228999041483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 174.61015558690022, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 174.40445541441878, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.40744604626375247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6145092121472336, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5176672783414971, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6257395241557786, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5781790026221892, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5681573117737734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.018006952560222625, - 0.026350682008064927, - 0.026725186518005747 - ], - "solvent_smallest_mbar_overlaps": [ - 0.04480200585276552, - 0.03423330986529643, - 0.034860457591422325 - ], - "complex_smallest_replica_mixing": [ - 0.0, - 0.002720348204570185, - 0.0024125452352231603 - ], - "solvent_smallest_replica_mixing": [ - 0.006572295247724975, - 0.0020222446916076846, - 0.0030643513789581204 - ], - "complex_equilibration_iterations": [ - 161.0, - 161.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 793.5333862304688, - 885.3167114257812, - 876.9456787109375 - ], - "solvent_production_iterations": [ - 954.0685424804688, - 1007.563232421875, - 1039.73779296875 - ] - }, - { - "ligand_a": "2g", - "ligand_b": "2h", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 3.9342197514157746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.24348020858007402, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -31.91352658722422, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -32.428632084678206, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -32.349304388639084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -36.16111163502539, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -36.05699394431376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -36.276016735449666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6576304713770276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7130850492265277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7907024105136456, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5938477320508809, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5895733171106056, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.608184580306734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.20585751003034583, - 0.21675749679163067, - 0.2120440735602089 - ], - "solvent_smallest_mbar_overlaps": [ - 0.21657863431842408, - 0.21043054461763552, - 0.21198997049159934 - ], - "complex_smallest_replica_mixing": [ - 0.10825747724317296, - 0.12076583210603829, - 0.1107924921793535 - ], - "solvent_smallest_replica_mixing": [ - 0.11627906976744186, - 0.1085291113381001, - 0.11653185035389282 - ], - "complex_equilibration_iterations": [ - 461.0, - 641.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 698.4496459960938, - 591.5307006835938, - 469.10760498046875 - ], - "solvent_production_iterations": [ - 1006.1521606445312, - 1083.955078125, - 1066.41943359375 - ] - }, - { - "ligand_a": "2ff", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.08383237392549603, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.07635879502182884, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 44.15864537201683, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 44.213294114943274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 44.168383873715804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 44.355622566016606, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 44.17819855825158, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 44.257999358184186, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5113603197572687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5567705519079937, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5326753522213818, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3799279352125718, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3704792106987139, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4326333351344199, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15519838271096734, - 0.16086626588998468, - 0.1559025599584112 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1616645514853516, - 0.163634859184608, - 0.1648803247854142 - ], - "complex_smallest_replica_mixing": [ - 0.06550068587105624, - 0.061860940695296525, - 0.08186101295641932 - ], - "solvent_smallest_replica_mixing": [ - 0.07785642062689585, - 0.08772874058127018, - 0.09251769464105157 - ], - "complex_equilibration_iterations": [ - 541.0, - 1021.0, - 301.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 141.0, - 21.0 - ], - "complex_production_iterations": [ - 619.7310180664062, - 510.2864990234375, - 576.8980712890625 - ], - "solvent_production_iterations": [ - 1089.21435546875, - 1094.6763916015625, - 836.9244995117188 - ] - }, - { - "ligand_a": "2v", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.9706784149380638, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.12453909714480589, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 44.34277600641252, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 44.2616121609898, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 44.54739357977496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 46.36095810853271, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 46.312098900116666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 46.390759983342086, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2606097533906215, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22206253346250032, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20996114760039802, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.23850506384037787, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2083588412633283, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21761671186212891, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10410832935008354, - 0.10922411103669878, - 0.10650287432268107 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10294958558955593, - 0.10117972875830601, - 0.10486582440997544 - ], - "complex_smallest_replica_mixing": [ - 0.07773851590106007, - 0.07967313585291114, - 0.06765899864682003 - ], - "solvent_smallest_replica_mixing": [ - 0.05637007077856421, - 0.06486210418794688, - 0.056622851365015166 - ], - "complex_equilibration_iterations": [ - 301.0, - 41.0, - 521.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 645.5836181640625, - 769.2312622070312, - 765.2176513671875 - ], - "solvent_production_iterations": [ - 912.1173095703125, - 1130.12744140625, - 1066.422607421875 - ] - }, - { - "ligand_a": "2k", - "ligand_b": "2m", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -3.0378840063798727, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.32967214577725756, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 7.914538920077817, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.258390746945295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.481605285780387, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 10.873219056085077, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.849112469175598, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.045855446682443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6282646324329617, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.396685099124903, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4946906010570513, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4985209380177957, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4986515222224839, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.518799517396323, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10411710616665694, - 0.09923672879600767, - 0.10484001099701683 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09026375444427402, - 0.08630837193192832, - 0.09514405086499943 - ], - "complex_smallest_replica_mixing": [ - 0.03452200303490137, - 0.028768699654775604, - 0.04361873990306947 - ], - "solvent_smallest_replica_mixing": [ - 0.030333670374115267, - 0.023255813953488372, - 0.024266936299292215 - ], - "complex_equilibration_iterations": [ - 681.0, - 261.0, - 761.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 463.4680480957031, - 823.2175903320312, - 626.3180541992188 - ], - "solvent_production_iterations": [ - 1024.8909912109375, - 1079.1416015625, - 976.464599609375 - ] - }, - { - "ligand_a": "2l", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.453523123109946, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10716203463591037, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -22.241086972539048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.419979654232844, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.165562597410783, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -23.73447147165211, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -23.714908744118695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -23.73781837774172, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.07271284827573805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08306357267738922, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08564629998304175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10483446533619899, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09669473037216057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10008613457067202, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10681697378342653, - 0.10807157273373864, - 0.10628918150310963 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1039445060188389, - 0.10185309530262825, - 0.10005075064999748 - ], - "complex_smallest_replica_mixing": [ - 0.1107986501687289, - 0.1075085324232082, - 0.11343472750316856 - ], - "solvent_smallest_replica_mixing": [ - 0.10466439135381114, - 0.09757330637007078, - 0.1038928210313448 - ], - "complex_equilibration_iterations": [ - 221.0, - 241.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 241.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 902.0755004882812, - 871.9404907226562, - 761.477783203125 - ], - "solvent_production_iterations": [ - 964.206298828125, - 1212.040283203125, - 1016.0083618164062 - ] - }, - { - "ligand_a": "2bb", - "ligand_b": "2v", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.7325497304655073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.9421797502686133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -146.00279886762604, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -144.99549959950255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -145.44205324770655, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -147.82786703704073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -146.0145889307819, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -147.79554493840905, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0708745729987161, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7341481041025996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0644198028912824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7684917854905595, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0205810600221157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8733216523480999, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.03621810865543198, - 0.04079687917340792, - 0.03171783423702002 - ], - "solvent_smallest_mbar_overlaps": [ - 0.027200236918911637, - 0.04574815314121358, - 0.028502599293691002 - ], - "complex_smallest_replica_mixing": [ - 0.004171632896305125, - 0.0032310177705977385, - 0.002835538752362949 - ], - "solvent_smallest_replica_mixing": [ - 0.0010319917440660474, - 0.00910010111223458, - 0.0 - ], - "complex_equilibration_iterations": [ - 321.0, - 761.0, - 941.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 21.0, - 241.0 - ], - "complex_production_iterations": [ - 712.07958984375, - 700.8644409179688, - 521.313232421875 - ], - "solvent_production_iterations": [ - 1052.6600341796875, - 801.955322265625, - 855.3323364257812 - ] - }, - { - "ligand_a": "2x", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.20319196952195284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09640170697494083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 35.07998284078984, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 34.95718085735077, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.15625895761994, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 35.23918755702753, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.33885503232751, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.224955974971365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.28040657532916846, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.38406665762585146, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33828909037414334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2761429564633083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2744930255744587, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3419336388633767, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15218854160176762, - 0.1594932198753481, - 0.15654282060779698 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16302016677316752, - 0.1642251065835488, - 0.1659462386785461 - ], - "complex_smallest_replica_mixing": [ - 0.1042311661506708, - 0.09386733416770963, - 0.10522066738428418 - ], - "solvent_smallest_replica_mixing": [ - 0.11274014155712841, - 0.12289088863892013, - 0.12891809908998988 - ], - "complex_equilibration_iterations": [ - 61.0, - 401.0, - 141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 221.0, - 21.0 - ], - "complex_production_iterations": [ - 1143.26220703125, - 614.7559814453125, - 705.499755859375 - ], - "solvent_production_iterations": [ - 1023.9202880859375, - 1011.776611328125, - 770.1373291015625 - ] - }, - { - "ligand_a": "2g", - "ligand_b": "3flz", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.023022718742494896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09603044767100237, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -0.3813408815653627, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.514031617226989, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.3042662783727823, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.4181923354422996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.32022850005308645, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.3921497854422633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.03200175034290941, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03816698796252849, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03993682752390213, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.031636107560334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.030693324502049275, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03446893297958822, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.07463890336246154, - 0.0726866701696645, - 0.07541221952573963 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10877634651317122, - 0.10885170860995963, - 0.10936130267605969 - ], - "complex_smallest_replica_mixing": [ - 0.07613277133825079, - 0.06927297668038408, - 0.08029197080291971 - ], - "solvent_smallest_replica_mixing": [ - 0.10768452982810921, - 0.11425682507583418, - 0.11198179979777553 - ], - "complex_equilibration_iterations": [ - 101.0, - 541.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 950.8729248046875, - 845.1478881835938, - 533.8330078125 - ], - "solvent_production_iterations": [ - 1263.9873046875, - 1094.624755859375, - 989.904052734375 - ] - }, - { - "ligand_a": "2n", - "ligand_b": "2r", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.6545204324564353, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.18129821688401673, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.7897983531920634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.8211452702418764, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.0662023102675535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.73388473492805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.46667716798652, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.440145328156231, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6487797612149335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5486750951201872, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5425114539933549, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5275579315510804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4852231685256222, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4810221777988482, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12110598756277802, - 0.12390915083851527, - 0.14245666633150464 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12666678920811933, - 0.13183434311944892, - 0.12259286636180239 - ], - "complex_smallest_replica_mixing": [ - 0.037544696066746125, - 0.05100125156445557, - 0.061891515994436715 - ], - "solvent_smallest_replica_mixing": [ - 0.03993933265925177, - 0.048281092012133466, - 0.047987616099071206 - ], - "complex_equilibration_iterations": [ - 321.0, - 401.0, - 561.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 480.38446044921875, - 822.8177490234375, - 620.56884765625 - ], - "solvent_production_iterations": [ - 1085.1246337890625, - 1125.9136962890625, - 1045.42236328125 - ] - }, - { - "ligand_a": "2z", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.5596303992960756, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7129816605779714, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 21.43686569865916, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.824802595287448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.615166599410433, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 21.175417528024436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.525822563574486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 20.85448599964635, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.23783547242343103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19549470302028893, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2598200935895834, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.28041847520254154, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22229750048547142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23156251729485558, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.110822064682591, - 0.08898887585666539, - 0.11007961494210727 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14235088295759238, - 0.14332193509720173, - 0.12991025961144528 - ], - "complex_smallest_replica_mixing": [ - 0.07275541795665634, - 0.038604898828541, - 0.03951527924130664 - ], - "solvent_smallest_replica_mixing": [ - 0.07937310414560161, - 0.05915065722952477, - 0.041191381495564006 - ], - "complex_equilibration_iterations": [ - 61.0, - 121.0, - 101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 421.0 - ], - "complex_production_iterations": [ - 863.741455078125, - 1036.310546875, - 704.1919555664062 - ], - "solvent_production_iterations": [ - 650.0504760742188, - 952.3164672851562, - 870.644287109375 - ] - }, - { - "ligand_a": "2o", - "ligand_b": "2n", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.3251663794996458, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.39071049480454006, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.6358303121000026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.660871562827683, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.0892909234858665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.1988591267585003, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.2759522379376365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.935682295218478, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.682315770203791, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.733057599893368, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6514628834306534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6145424788331576, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.64814878148989, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.72475334124966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13016773867333303, - 0.15042832089221744, - 0.13548317703138318 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13667195877634983, - 0.14112149447553765, - 0.14236767500857903 - ], - "complex_smallest_replica_mixing": [ - 0.0444264943457189, - 0.05087051142546246, - 0.04570184983677911 - ], - "solvent_smallest_replica_mixing": [ - 0.04733405875952122, - 0.047269969666329625, - 0.04366700715015322 - ], - "complex_equilibration_iterations": [ - 761.0, - 161.0, - 161.0 - ], - "solvent_equilibration_iterations": [ - 161.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 572.5885009765625, - 803.5687866210938, - 917.3065185546875 - ], - "solvent_production_iterations": [ - 1051.2379150390625, - 1043.7044677734375, - 925.32568359375 - ] - }, - { - "ligand_a": "3fmk", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.9572746567180026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3175618006486345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -20.646779785254644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -20.751418732531917, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -20.779015159549225, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -22.77952490788436, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -22.261371726849912, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -23.008141012755537, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.283908548591405, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22127185179168196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.27080620106302583, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3799035335993792, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36694378440977166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3699721904721531, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.156232277086356, - 0.15562053811169094, - 0.1544648968730757 - ], - "solvent_smallest_mbar_overlaps": [ - 0.09600130161366117, - 0.093422674971878, - 0.10388239919242205 - ], - "complex_smallest_replica_mixing": [ - 0.07205720572057206, - 0.07477243172951886, - 0.08197139938712972 - ], - "solvent_smallest_replica_mixing": [ - 0.030884265279583874, - 0.024772497472194135, - 0.03387259858442872 - ], - "complex_equilibration_iterations": [ - 181.0, - 461.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 461.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 747.5538940429688, - 647.0029907226562, - 584.3116455078125 - ], - "solvent_production_iterations": [ - 818.088623046875, - 1019.9368286132812, - 1074.127197265625 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2v", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.614487928714711, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2605635200350431, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -14.794400737021668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.605810627366134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -15.105720152218009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -16.662182574031505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.278206328371148, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -16.40900640034729, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7614054073950931, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7178931235797421, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6686653677255381, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8071954635853033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.783242584659792, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6792944531246253, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08456675857122652, - 0.09247008865768261, - 0.0873898564358199 - ], - "solvent_smallest_mbar_overlaps": [ - 0.06808720681829354, - 0.07968398243186997, - 0.08103167527045498 - ], - "complex_smallest_replica_mixing": [ - 0.022419186652763295, - 0.02503250975292588, - 0.020205066344993968 - ], - "solvent_smallest_replica_mixing": [ - 0.018452982810920122, - 0.02300303336703741, - 0.02199191102123357 - ], - "complex_equilibration_iterations": [ - 81.0, - 461.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 579.2636108398438, - 546.22119140625, - 618.1517944335938 - ], - "solvent_production_iterations": [ - 1011.82080078125, - 766.7789306640625, - 1217.6866455078125 - ] - }, - { - "ligand_a": "2aa", - "ligand_b": "3fly", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.7664642148624452, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.1697647291358721, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 49.07750528479928, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 49.32754814795133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 51.06722724119863, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 50.059067579285184, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 51.672388979540116, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 50.04021675971126, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3169834586445157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17630832506714078, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15370992416945045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.18983147346991286, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.27368146550719946, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17053406907993085, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.07908161336284932, - 0.0807041863254138, - 0.1360436450331383 - ], - "solvent_smallest_mbar_overlaps": [ - 0.06434511601291644, - 0.12233817670733357, - 0.08868556824911732 - ], - "complex_smallest_replica_mixing": [ - 0.015166835187057633, - 0.015681544028950542, - 0.042719919110212334 - ], - "solvent_smallest_replica_mixing": [ - 0.006066734074823054, - 0.03387259858442872, - 0.015925176946410515 - ], - "complex_equilibration_iterations": [ - 21.0, - 341.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 395.504638671875, - 582.947509765625, - 1038.153076171875 - ], - "solvent_production_iterations": [ - 747.0725708007812, - 851.0608520507812, - 1082.2120361328125 - ] - }, - { - "ligand_a": "2f", - "ligand_b": "2e", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.287577092240395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.04088001582774425, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.6449485661610974, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.5839406872419337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.677930698754584, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.330640645397824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.3591732421181506, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.354274787920456, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.11206340164584103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1165869144212855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11872580405775852, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.03790240210244985, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.03903803500149474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.034985990409022553, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13396252204956516, - 0.13071079334956115, - 0.13470590840460167 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12250306102092239, - 0.1216238193038592, - 0.12152189482733083 - ], - "complex_smallest_replica_mixing": [ - 0.1302612481857765, - 0.12961011591148577, - 0.12646076794657762 - ], - "solvent_smallest_replica_mixing": [ - 0.12537917087967643, - 0.12104187946884576, - 0.12487360970677452 - ], - "complex_equilibration_iterations": [ - 621.0, - 101.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 535.7579956054688, - 583.2800903320312, - 497.64129638671875 - ], - "solvent_production_iterations": [ - 1116.5128173828125, - 989.1270141601562, - 1204.3714599609375 - ] - }, - { - "ligand_a": "2k", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.5007178368682972, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.12362424858536518, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -33.64555647002377, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -33.63663219223083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -33.38114899978052, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -32.03119961424448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -32.06511602216804, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -32.064868515017714, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.17288332967370568, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2046442904786988, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18985913531727983, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2155495991123218, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20189589609885317, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23058261992802648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12169175950371981, - 0.12103296047882131, - 0.12029672271086839 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11156819282348143, - 0.11098949649662063, - 0.11077461457919198 - ], - "complex_smallest_replica_mixing": [ - 0.0788675429726997, - 0.08263816475495307, - 0.08240647118301314 - ], - "solvent_smallest_replica_mixing": [ - 0.08164812942366026, - 0.08341759352881699, - 0.08316481294236602 - ], - "complex_equilibration_iterations": [ - 21.0, - 81.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 980.9259033203125, - 802.4664306640625, - 906.761962890625 - ], - "solvent_production_iterations": [ - 1045.940673828125, - 1116.115234375, - 826.8508911132812 - ] - }, - { - "ligand_a": "3fln", - "ligand_b": "2v", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 2.2128029964275555, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5183174354434633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -64.42888341878637, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -65.60789411622329, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -65.13796256219497, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -67.50286634139984, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -67.05319674274321, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -67.25708600234424, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5327408032742179, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6101730050888404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5218254626446612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6075219883018308, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6380196451968398, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6696684894720039, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09660233747950113, - 0.07290251112993613, - 0.08669663209249084 - ], - "solvent_smallest_mbar_overlaps": [ - 0.07660474775433519, - 0.08763729003454458, - 0.08356915455344 - ], - "complex_smallest_replica_mixing": [ - 0.0338452787258248, - 0.023947750362844702, - 0.029197080291970802 - ], - "solvent_smallest_replica_mixing": [ - 0.018452982810920122, - 0.02654196157735086, - 0.023255813953488372 - ], - "complex_equilibration_iterations": [ - 241.0, - 621.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 651.2960815429688, - 510.05126953125, - 886.4855346679688 - ], - "solvent_production_iterations": [ - 1068.88623046875, - 937.5252685546875, - 971.34521484375 - ] - }, - { - "ligand_a": "2aa", - "ligand_b": "3flw", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.2536332646855612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.21364709867236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 54.635132728158005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.66801518005908, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 52.73640327950029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 55.76578274140869, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.12302586473335, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 55.91164237563199, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.40837663110347766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46416239590660296, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5635485989249607, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3348116997463984, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.478302557076464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32019667693199194, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.046087151684166, - 0.08145780477038758, - 0.06346895418965531 - ], - "solvent_smallest_mbar_overlaps": [ - 0.03519271049844943, - 0.0623581513944086, - 0.031818745488014256 - ], - "complex_smallest_replica_mixing": [ - 0.01131687242798354, - 0.018044237485448197, - 0.009579728059332509 - ], - "solvent_smallest_replica_mixing": [ - 0.005055611729019211, - 0.006572295247724975, - 0.004044489383215369 - ], - "complex_equilibration_iterations": [ - 541.0, - 281.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 580.8435668945312, - 870.6005249023438, - 648.3505249023438 - ], - "solvent_production_iterations": [ - 975.3472900390625, - 1039.4306640625, - 1073.385009765625 - ] - }, - { - "ligand_a": "2g", - "ligand_b": "2c", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.762874522457829, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2929645976667188, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.284243467120735, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.4851253857185607, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.623842017831944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.565146987497033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.1765470679257515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9401403826219443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.2628351160392692, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1722886461390403, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4106837493747977, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7251158608143732, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.860463612860406, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7458070266894907, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.037911803381883775, - 0.025477767363984057, - 0.025530310833111948 - ], - "solvent_smallest_mbar_overlaps": [ - 0.06506127080022049, - 0.059980736033184004, - 0.06174028886826414 - ], - "complex_smallest_replica_mixing": [ - 0.005873340143003065, - 0.005417956656346749, - 0.0017878426698450535 - ], - "solvent_smallest_replica_mixing": [ - 0.012133468149646108, - 0.00910010111223458, - 0.01174668028600613 - ], - "complex_equilibration_iterations": [ - 41.0, - 61.0, - 321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 848.209716796875, - 693.4883422851562, - 472.6781921386719 - ], - "solvent_production_iterations": [ - 1045.224609375, - 941.5133056640625, - 908.8626098632812 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2ff", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.71675292198689, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.16771180598928442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 5.9240368303092765, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.764244537758581, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.675393067634464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 6.520073077866649, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.335260558889441, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.658599564906902, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6484828382774958, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6275048072979699, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5607421912524659, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5757743520756158, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6126024162504976, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.557363406389352, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15521338787400815, - 0.15278942340373267, - 0.15273356028961244 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17455248428315, - 0.15748269548513702, - 0.1678283804416861 - ], - "complex_smallest_replica_mixing": [ - 0.07201225740551584, - 0.07226762002042901, - 0.06486210418794688 - ], - "solvent_smallest_replica_mixing": [ - 0.07532861476238625, - 0.07103134479271991, - 0.058954393770856504 - ], - "complex_equilibration_iterations": [ - 41.0, - 41.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 201.0 - ], - "complex_production_iterations": [ - 843.2188720703125, - 907.1817016601562, - 1093.785888671875 - ], - "solvent_production_iterations": [ - 951.7301025390625, - 816.9696655273438, - 924.4395141601562 - ] - }, - { - "ligand_a": "2y", - "ligand_b": "2v", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.5256882058069223, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6703680595682061, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 53.93970481737129, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.22420821975089, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 52.8142261812442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 51.83955221076644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 52.04999595122594, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 52.51152643895324, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.37488755070727525, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4251132888478057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46154853970258036, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4074303687689499, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.413392026058016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4052910155518486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11378894267228845, - 0.10223680962802897, - 0.11797027909023461 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10204653486945692, - 0.10704680077915077, - 0.10457480672899953 - ], - "complex_smallest_replica_mixing": [ - 0.03924914675767918, - 0.025891341256366725, - 0.04278794402583423 - ], - "solvent_smallest_replica_mixing": [ - 0.03993933265925177, - 0.037917087967644085, - 0.044783983140147525 - ], - "complex_equilibration_iterations": [ - 241.0, - 821.0, - 141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 101.0 - ], - "complex_production_iterations": [ - 1019.8270263671875, - 563.294189453125, - 927.297607421875 - ], - "solvent_production_iterations": [ - 1034.270751953125, - 1125.173095703125, - 1125.2452392578125 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2k", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.8901185690608884, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.060709319793820264, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 83.69882652478853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 83.60013608358858, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 83.70435971023768, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 82.76412933918095, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 82.74023285641822, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 82.82860441583297, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.34844081532857646, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34651767909802755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.37986862219252543, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.39042866186353536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4440096804147531, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3664818774079278, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.155193312051938, - 0.150585401922198, - 0.15581953685842734 - ], - "solvent_smallest_mbar_overlaps": [ - 0.15920889637206004, - 0.15533230082034175, - 0.15517150831508977 - ], - "complex_smallest_replica_mixing": [ - 0.09024266936299292, - 0.08485958485958486, - 0.07763023493360573 - ], - "solvent_smallest_replica_mixing": [ - 0.06572295247724974, - 0.06698685540950455, - 0.07002022244691608 - ], - "complex_equilibration_iterations": [ - 21.0, - 361.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 1015.4193115234375, - 826.1150512695312, - 847.9375 - ], - "solvent_production_iterations": [ - 912.3043823242188, - 824.9635009765625, - 1107.628173828125 - ] - }, - { - "ligand_a": "2c", - "ligand_b": "3flz", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.2758823622914677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6580575068646766, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.5696670602108074, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.001996915083267, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.4902469453704748, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -3.950110089075184, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.0466028390168605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -3.8928450794469067, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.2961068019960882, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0247803551800414, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.3119818524784819, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8463704467766943, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8147329193204152, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8325543734113793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.026314536125551995, - 0.03244411617432497, - 0.016684750121071325 - ], - "solvent_smallest_mbar_overlaps": [ - 0.06370966490484031, - 0.06254190195277982, - 0.06044790593999406 - ], - "complex_smallest_replica_mixing": [ - 0.004523522316043426, - 0.007616974972796518, - 0.0006675567423230974 - ], - "solvent_smallest_replica_mixing": [ - 0.015925176946410515, - 0.010319917440660475, - 0.009605662285136502 - ], - "complex_equilibration_iterations": [ - 341.0, - 161.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 842.4154052734375, - 980.7711791992188, - 643.2070922851562 - ], - "solvent_production_iterations": [ - 922.1015625, - 972.3683471679688, - 993.5540771484375 - ] - }, - { - "ligand_a": "2x", - "ligand_b": "2v", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.4641962731197413, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.17504519075398395, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -7.146603756070557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.899807915232782, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.293515602346449, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -8.62495665958557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.62226089945285, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.48529853397059, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4444654273878559, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41720084363586896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4206013736015198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4462879427141331, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.44677828668093544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4202791168390827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10531348558473994, - 0.10871921538418076, - 0.1115732173043242 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11226520554517007, - 0.11794409251097801, - 0.1265686576860193 - ], - "complex_smallest_replica_mixing": [ - 0.03624856156501726, - 0.028564206268958545, - 0.04977246871444824 - ], - "solvent_smallest_replica_mixing": [ - 0.03933253873659118, - 0.037917087967644085, - 0.042467138523761376 - ], - "complex_equilibration_iterations": [ - 261.0, - 21.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 321.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 832.1522216796875, - 986.5947265625, - 818.899658203125 - ], - "solvent_production_iterations": [ - 961.7709350585938, - 1049.8131103515625, - 1028.320556640625 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2p", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.306150020500354, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.39595612519240236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 32.86897782154408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 32.514034250095065, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 31.92877619433542, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 33.85301148195618, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 33.71595936521, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 33.661267480309455, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6974751929544608, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.649803862644717, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7907283901658607, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9589839666212863, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.968005031924412, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8502769580963069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.05765176262385075, - 0.06451262238122042, - 0.04828760170473809 - ], - "solvent_smallest_mbar_overlaps": [ - 0.03520794241213203, - 0.033220905752572645, - 0.03985920135580635 - ], - "complex_smallest_replica_mixing": [ - 0.0090311986863711, - 0.014215080346106305, - 0.005641748942172073 - ], - "solvent_smallest_replica_mixing": [ - 0.00455005055611729, - 0.003538928210313448, - 0.0034129692832764505 - ], - "complex_equilibration_iterations": [ - 781.0, - 381.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 241.0 - ], - "complex_production_iterations": [ - 604.29296875, - 878.2055053710938, - 382.6368103027344 - ], - "solvent_production_iterations": [ - 1003.090087890625, - 799.2957153320312, - 939.0904541015625 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2gg", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.767956978904536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 1.0645439561672505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 59.433140661247315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 62.02593940934025, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 60.74304337890137, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 59.124525367464585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 58.868399412143376, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 58.90532773316736, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9761127855070107, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9891415807919615, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1097123459654954, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9670199943509903, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9997316875957792, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8971320695806111, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09712645855164075, - 0.09403882138163461, - 0.10038851241707877 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11192645416604549, - 0.11380693313309038, - 0.10958572169441179 - ], - "complex_smallest_replica_mixing": [ - 0.02502579979360165, - 0.02936670071501532, - 0.024499473129610115 - ], - "solvent_smallest_replica_mixing": [ - 0.033367037411526794, - 0.034378159757330634, - 0.04044489383215369 - ], - "complex_equilibration_iterations": [ - 61.0, - 41.0, - 101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 863.835693359375, - 898.3021240234375, - 705.49560546875 - ], - "solvent_production_iterations": [ - 939.3757934570312, - 852.118408203125, - 1219.8394775390625 - ] - }, - { - "ligand_a": "2j", - "ligand_b": "2l", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -2.197288810768228, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.19120320588459677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 72.54158479246459, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 72.44272653563664, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 72.87058013077973, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 74.76806640612577, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 74.89380814456943, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 74.78488334049045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.22966118958225873, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16706123562394992, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2610350243969201, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.21106633387476895, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21233333758907902, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19241336090379382, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16887999507438098, - 0.16757731865644324, - 0.16847733440408974 - ], - "solvent_smallest_mbar_overlaps": [ - 0.17545846546953844, - 0.17380985157332704, - 0.17500947603412378 - ], - "complex_smallest_replica_mixing": [ - 0.15765247410817032, - 0.15607424071991002, - 0.157601977750309 - ], - "solvent_smallest_replica_mixing": [ - 0.1051567239635996, - 0.13549039433771487, - 0.11312563840653728 - ], - "complex_equilibration_iterations": [ - 261.0, - 221.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 634.8816528320312, - 1017.1563720703125, - 468.0595397949219 - ], - "solvent_production_iterations": [ - 1039.3668212890625, - 1056.9580078125, - 1187.6702880859375 - ] - }, - { - "ligand_a": "2f", - "ligand_b": "3flz", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -0.07927146124622886, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.028996828004030008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.3010578991922668, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.3091323504414787, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2979555238502256, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.3595075578870666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4223630298255563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.3640895695100348, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.02585428949971006, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.029192489996588158, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02442985255128166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.025022612871532648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.023738741117833615, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.024711686959779277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08551909046391827, - 0.08555330819833466, - 0.08796390448228969 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10802010420604258, - 0.10781098328708479, - 0.10844930310912633 - ], - "complex_smallest_replica_mixing": [ - 0.0886339937434828, - 0.09525025536261492, - 0.0881126173096976 - ], - "solvent_smallest_replica_mixing": [ - 0.10288169868554095, - 0.1122345803842265, - 0.1102123356926188 - ], - "complex_equilibration_iterations": [ - 81.0, - 41.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 888.9254760742188, - 694.0913696289062, - 999.4302368164062 - ], - "solvent_production_iterations": [ - 1010.2406616210938, - 1088.5577392578125, - 1090.112060546875 - ] - }, - { - "ligand_a": "2h", - "ligand_b": "2i", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -2.202184196271034, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.17357010107541745, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -14.052107739103864, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.163403835001288, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -13.75985287220625, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -11.74142803561534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -11.811046891359975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -11.81633693052299, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2922475070915666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3317159799381002, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3444194536572674, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.27061027820079364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23809653912622236, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.30192795632200503, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.19926341030283726, - 0.20395973344055524, - 0.1976249289139175 - ], - "solvent_smallest_mbar_overlaps": [ - 0.2252991188222181, - 0.22507626102341394, - 0.22304968086343788 - ], - "complex_smallest_replica_mixing": [ - 0.14836567926455566, - 0.15217391304347827, - 0.148068669527897 - ], - "solvent_smallest_replica_mixing": [ - 0.1928726877040261, - 0.18882709807886755, - 0.19458631256384065 - ], - "complex_equilibration_iterations": [ - 41.0, - 21.0, - 601.0 - ], - "solvent_equilibration_iterations": [ - 161.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 842.9725952148438, - 690.2073364257812, - 631.6665649414062 - ], - "solvent_production_iterations": [ - 999.33544921875, - 1135.83935546875, - 774.9197387695312 - ] - }, - { - "ligand_a": "2s", - "ligand_b": "2r", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 0.2312767928927144, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7561462816012466, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 36.56532517971763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.97722632201521, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.449512516829344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 37.088944997574316, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.781224221009005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 35.42806442130072, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2981944156115385, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7242311060992802, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.30126992787569695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3321483018147054, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26348633161306056, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34708906175541, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08795589624934957, - 0.12255754929632014, - 0.10124094559821231 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1095021506199809, - 0.10730487676760139, - 0.11085105396300175 - ], - "complex_smallest_replica_mixing": [ - 0.013062409288824383, - 0.05146036161335188, - 0.035038932146829814 - ], - "solvent_smallest_replica_mixing": [ - 0.033367037411526794, - 0.03447395301327886, - 0.03467153284671533 - ], - "complex_equilibration_iterations": [ - 621.0, - 561.0, - 201.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 81.0 - ], - "complex_production_iterations": [ - 797.6306762695312, - 311.98944091796875, - 798.6453247070312 - ], - "solvent_production_iterations": [ - 1044.5357666015625, - 1055.6075439453125, - 839.155517578125 - ] - }, - { - "ligand_a": "2q", - "ligand_b": "2ee", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.6244587489144457, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.45472866065064116, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 29.89123970775932, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 30.106148728899342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 30.845290972772514, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 28.496024901587457, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.937670644944063, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.535607616156316, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9802457062738108, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2219803741576445, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9895051223149287, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.1518954741268572, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8440951538588539, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.541983951449362, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.04478263898287979, - 0.04530050014430021, - 0.0499430639937674 - ], - "solvent_smallest_mbar_overlaps": [ - 0.03611210701145335, - 0.0333206114077981, - 0.03186497447516629 - ], - "complex_smallest_replica_mixing": [ - 0.006329113924050633, - 0.004044489383215369, - 0.004867872044506259 - ], - "solvent_smallest_replica_mixing": [ - 0.003538928210313448, - 0.004044489383215369, - 0.0025278058645096056 - ], - "complex_equilibration_iterations": [ - 261.0, - 21.0, - 561.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 924.4925537109375, - 842.9552612304688, - 665.1621704101562 - ], - "solvent_production_iterations": [ - 1039.9385986328125, - 1244.46826171875, - 851.4703979492188 - ] - }, - { - "ligand_a": "2g", - "ligand_b": "2i", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.391691678929071, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11481848083175512, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -48.44639651001013, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -48.538092432987305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -48.303241616114434, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -49.89060606032556, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -49.740001956230934, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -49.8321975793426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1497387935692143, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12154083136903415, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11102570302281028, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.12853193520547035, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11935077467348464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13465593275225612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1581523588545169, - 0.15451011281721863, - 0.1556047699426926 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1696529023856471, - 0.16940183619232843, - 0.168572299449195 - ], - "complex_smallest_replica_mixing": [ - 0.15944123314065511, - 0.1434468524251806, - 0.15389369592089 - ], - "solvent_smallest_replica_mixing": [ - 0.17113245702730032, - 0.1552072800808898, - 0.15968443960826986 - ], - "complex_equilibration_iterations": [ - 961.0, - 61.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 161.0 - ], - "complex_production_iterations": [ - 477.0801086425781, - 813.4903564453125, - 902.1558227539062 - ], - "solvent_production_iterations": [ - 972.8821411132812, - 1025.7320556640625, - 831.0211181640625 - ] - }, - { - "ligand_a": "2n", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.4476933804692855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2476138577768709, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -28.984952922951315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -29.117503326325817, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -28.592173332726517, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -30.276284443626103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.497749734162255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.26367554562314, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.2412106713544251, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32394112162913136, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2741104771066998, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.326080971675024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35300854803336623, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34314165892209214, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15181065530315288, - 0.15499478300121783, - 0.15604515318601947 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12858064112062048, - 0.1272890989398264, - 0.12703415067560772 - ], - "complex_smallest_replica_mixing": [ - 0.08088978766430738, - 0.09656218402426693, - 0.07099080694586313 - ], - "solvent_smallest_replica_mixing": [ - 0.052805280528052806, - 0.05358948432760364, - 0.04575328614762386 - ], - "complex_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 181.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 1011.6844482421875, - 758.9549560546875, - 1034.1614990234375 - ], - "solvent_production_iterations": [ - 1103.2650146484375, - 1038.9447021484375, - 1103.597412109375 - ] - }, - { - "ligand_a": "2t", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.6342606305535057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09642205485537587, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 29.676622758513595, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 29.67486113001193, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 29.869983568722457, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 28.07644013537963, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.094609901367853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.147635528839963, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.08427120448984131, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08223875408926953, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10584206076980164, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.12641485680133266, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1254283689893491, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14825113503744375, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13594030279109331, - 0.13739977159076913, - 0.13768916427059824 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12764504609117486, - 0.12610032541892338, - 0.12613920048118274 - ], - "complex_smallest_replica_mixing": [ - 0.13498483316481294, - 0.12693682955899882, - 0.14186369958275383 - ], - "solvent_smallest_replica_mixing": [ - 0.09150657229524772, - 0.09150657229524772, - 0.10629514963880289 - ], - "complex_equilibration_iterations": [ - 21.0, - 321.0, - 561.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 987.6187133789062, - 1025.9859619140625, - 702.8442993164062 - ], - "solvent_production_iterations": [ - 1078.2161865234375, - 1088.4461669921875, - 800.8521118164062 - ] - }, - { - "ligand_a": "2u", - "ligand_b": "2k", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 3.891857888152238, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4400739164266808, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -41.73009064944025, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -41.39182745916144, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -41.804451841156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -45.45063991553205, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -45.08890772649782, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -46.06239597218453, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9052282473761329, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7619153024151927, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6287965319650572, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8216086962361104, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8796455897493338, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8654707134048816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.009114727638721908, - 0.010833064488568016, - 0.010133198896443969 - ], - "solvent_smallest_mbar_overlaps": [ - 0.00442487024652617, - 0.0063268650018147524, - 0.004309093959668452 - ], - "complex_smallest_replica_mixing": [ - 0.00031289111389236547, - 0.0, - 0.0 - ], - "solvent_smallest_replica_mixing": [ - 0.0, - 0.0, - 0.0 - ], - "complex_equilibration_iterations": [ - 401.0, - 21.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 878.8504028320312, - 1025.5919189453125, - 973.6636962890625 - ], - "solvent_production_iterations": [ - 999.0464477539062, - 761.1312255859375, - 810.977294921875 - ] - }, - { - "ligand_a": "2o", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 2.666014187666974, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5296786944948196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -80.39837559632993, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -79.85429356672823, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -80.46820318739282, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -82.48485666652408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -83.53495365298156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -82.69910459394627, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5212299918319981, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3787696686415519, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4657947047534237, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8959534105130449, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8248363881079469, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.840477465282515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08021660596128762, - 0.07558230082580283, - 0.07004622950040632 - ], - "solvent_smallest_mbar_overlaps": [ - 0.04815101338057257, - 0.04729280190549972, - 0.044886433411901086 - ], - "complex_smallest_replica_mixing": [ - 0.017271157167530225, - 0.020766773162939296, - 0.01744186046511628 - ], - "solvent_smallest_replica_mixing": [ - 0.00884732052578362, - 0.010111223458038422, - 0.006066734074823054 - ], - "complex_equilibration_iterations": [ - 841.0, - 121.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 520.7595825195312, - 881.627685546875, - 979.3858032226562 - ], - "solvent_production_iterations": [ - 926.2969970703125, - 950.6095581054688, - 1095.105712890625 - ] - }, - { - "ligand_a": "2v", - "ligand_b": "2z", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.8842380163192178, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6119570153446505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -9.879119051603633, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.973393818865782, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.537106760288662, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -7.576559850084518, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -6.975338999903021, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.185006731812885, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4213977232906031, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4426913231242806, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5426801603302163, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.568111398770885, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7532948601737279, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5232212710390939, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.07973579674533729, - 0.08548140047684137, - 0.07884462822383705 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08479852220498263, - 0.07883031844982832, - 0.08311622400446746 - ], - "complex_smallest_replica_mixing": [ - 0.029575328614762385, - 0.028379772961816305, - 0.02392739273927393 - ], - "solvent_smallest_replica_mixing": [ - 0.02275025278058645, - 0.025025278058645097, - 0.02300303336703741 - ], - "complex_equilibration_iterations": [ - 21.0, - 61.0, - 181.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 1033.6915283203125, - 994.6420288085938, - 865.9293212890625 - ], - "solvent_production_iterations": [ - 858.4102783203125, - 672.89306640625, - 947.7643432617188 - ] - }, - { - "ligand_a": "2u", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 2.859180598053058, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.8316397597954919, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -72.01663181270311, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -74.02532715330246, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -73.26765277993624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -75.89049166083754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -76.06588672237741, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -75.93077515688599, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.1423407108626389, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9519794146654097, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9890368981041554, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.3855096504949547, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.151072757300189, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1704990716290853, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.012209789159109682, - 0.025953716825394425, - 0.01634084398159215 - ], - "solvent_smallest_mbar_overlaps": [ - 0.015660174797614595, - 0.014246626020449958, - 0.018969392337974733 - ], - "complex_smallest_replica_mixing": [ - 0.0, - 0.0015166835187057635, - 0.0006418485237483953 - ], - "solvent_smallest_replica_mixing": [ - 0.0005055611729019212, - 0.0007583417593528817, - 0.0015166835187057635 - ], - "complex_equilibration_iterations": [ - 921.0, - 21.0, - 441.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 489.1024169921875, - 1122.4395751953125, - 802.423828125 - ], - "solvent_production_iterations": [ - 869.8464965820312, - 946.2196044921875, - 813.8446655273438 - ] - }, - { - "ligand_a": "2p", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 1.0333767194008558, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1902568509274258, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.305062971376383, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.391270987895446, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.08161454798464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 17.417912280069714, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.16334424813053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.096561820853665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6046292148610214, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8150053522644344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8211874849104639, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7011474327358644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6793261514735648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8696863966099883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.05637982855242358, - 0.05622062585199172, - 0.06210374278399609 - ], - "solvent_smallest_mbar_overlaps": [ - 0.043120557224492324, - 0.040461767293866836, - 0.03348801992435105 - ], - "complex_smallest_replica_mixing": [ - 0.013601741022850925, - 0.008670520231213872, - 0.01868829337094499 - ], - "solvent_smallest_replica_mixing": [ - 0.006572295247724975, - 0.006066734074823054, - 0.0037917087967644083 - ], - "complex_equilibration_iterations": [ - 161.0, - 961.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 1008.03857421875, - 552.2001342773438, - 622.9652099609375 - ], - "solvent_production_iterations": [ - 902.6253051757812, - 1114.0216064453125, - 978.035400390625 - ] - }, - { - "ligand_a": "2gg", - "ligand_b": "3fln", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": -1.9494782656670218, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5448450213723246, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -10.779271127561463, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.088855450741036, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.47938945198647, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -8.115430558691653, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.049103246916005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.33454742768025, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9036195590668046, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9042730818398513, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0906103644337444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7800146173555544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9432404982943828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8803439024968635, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08731621613901147, - 0.09494360014265175, - 0.09706269051128347 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12514917373906956, - 0.12282741501793876, - 0.12598752605955033 - ], - "complex_smallest_replica_mixing": [ - 0.030598052851182198, - 0.017364657814096015, - 0.026437847866419294 - ], - "solvent_smallest_replica_mixing": [ - 0.0429726996966633, - 0.040602655771195095, - 0.03614762386248736 - ], - "complex_equilibration_iterations": [ - 561.0, - 41.0, - 921.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 653.2536010742188, - 921.3008422851562, - 524.7154541015625 - ], - "solvent_production_iterations": [ - 1101.94091796875, - 782.5603637695312, - 896.8998413085938 - ] - }, - { - "ligand_a": "2q", - "ligand_b": "2k", - "system_group": "jacs_set", - "system_name": "p38", - "ddg": { - "magnitude": 2.8031255949795195, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.23645828260805452, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 57.19289726856959, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 57.65003861030999, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 57.439313166975516, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 54.41958808198175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.71711901297184, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 54.736165165962944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5259828011079442, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0217567006289752, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5788596878230036, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.2233052959282014, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5259517014003494, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5472647884261543, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.01302118806942073, - 0.021768316010962015, - 0.024170922001253505 - ], - "solvent_smallest_mbar_overlaps": [ - 0.009368067206274299, - 0.010797356063806106, - 0.012898197193526919 - ], - "complex_smallest_replica_mixing": [ - 0.0013531799729364006, - 0.003374578177727784, - 0.0024449877750611247 - ], - "solvent_smallest_replica_mixing": [ - 0.0005055611729019212, - 0.0015166835187057635, - 0.0 - ], - "complex_equilibration_iterations": [ - 521.0, - 221.0, - 1181.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 732.7061767578125, - 902.4773559570312, - 443.3520812988281 - ], - "solvent_production_iterations": [ - 1056.6156005859375, - 1114.1253662109375, - 1088.815673828125 - ] - }, - { - "ligand_a": "23467", - "ligand_b": "23468", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.27172132087632406, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.16316101450759865, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.503686726439352, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.3685054915519053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.2272284222277396, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.724484965331712, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.7184896590375196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.471609978478738, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5030108241982978, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6913776640905988, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6295115738576988, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5486568962053798, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5162884613452461, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6104867179990136, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09826702339414567, - 0.09527261679347715, - 0.10173530780270279 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08555419446362528, - 0.08500632387337106, - 0.07790767941644074 - ], - "complex_smallest_replica_mixing": [ - 0.04592363261093911, - 0.05535966149506347, - 0.04622063329928498 - ], - "solvent_smallest_replica_mixing": [ - 0.037027579162410625, - 0.036905965621840245, - 0.029828109201213347 - ], - "complex_equilibration_iterations": [ - 61.0, - 581.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 868.7466430664062, - 538.8206787109375, - 674.1868286132812 - ], - "solvent_production_iterations": [ - 1108.9970703125, - 1069.1387939453125, - 1024.8826904296875 - ] - }, - { - "ligand_a": "23467", - "ligand_b": "23474", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.9359044252339768, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4944649942819815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -5.545012668473068, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -5.155764782636288, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.366016366132721, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.166064561994808, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.013280570675887, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.0797354088694515, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8361127602569637, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6137410193341765, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9428937680351789, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9581911059635622, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8398079645927943, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9848598134384985, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.039301992487419446, - 0.036012504811854223, - 0.04478977982758019 - ], - "solvent_smallest_mbar_overlaps": [ - 0.034870922343592084, - 0.03383687163096542, - 0.031652902199201555 - ], - "complex_smallest_replica_mixing": [ - 0.005651237890204521, - 0.0046439628482972135, - 0.005069708491761723 - ], - "solvent_smallest_replica_mixing": [ - 0.006389776357827476, - 0.005055611729019211, - 0.0029797377830750892 - ], - "complex_equilibration_iterations": [ - 141.0, - 61.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 121.0, - 21.0, - 321.0 - ], - "complex_production_iterations": [ - 870.9230346679688, - 808.0430908203125, - 604.6863403320312 - ], - "solvent_production_iterations": [ - 716.6223754882812, - 1095.374755859375, - 822.077392578125 - ] - }, - { - "ligand_a": "23471", - "ligand_b": "23470", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.30945815154405665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.21678734555719067, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 36.77257229537827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.65470299902214, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.55102062253058, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 37.19996435182186, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.98811427040516, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.71859174933613, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5081523934286063, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41990931181498253, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4385472256780559, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3480140577272123, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3774486509939083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3593188616508366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13225314534249416, - 0.13705346387711265, - 0.13217953800608054 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1409591076136668, - 0.13436621923580735, - 0.13906529719909144 - ], - "complex_smallest_replica_mixing": [ - 0.05031282586027112, - 0.06140350877192982, - 0.06271091113610798 - ], - "solvent_smallest_replica_mixing": [ - 0.06420626895854398, - 0.06395348837209303, - 0.06799797775530839 - ], - "complex_equilibration_iterations": [ - 81.0, - 61.0, - 221.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 461.8597106933594, - 588.9212036132812, - 675.5515747070312 - ], - "solvent_production_iterations": [ - 958.5283203125, - 931.2386474609375, - 1045.3834228515625 - ] - }, - { - "ligand_a": "20667", - "ligand_b": "23486", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.8763077015353147, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.04087818311687504, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.5915929928368523, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6541464165624241, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5817896829646126, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.5014009182311567, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4496729249241687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.505378353814508, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.042776127807979625, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.043852352852756855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.04908983964371293, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.049179494977135245, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.040781946342095816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.04466171499425505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12363183826017661, - 0.12369792523052743, - 0.12307764384823837 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12335314727000128, - 0.12367834608910622, - 0.12371842161516577 - ], - "complex_smallest_replica_mixing": [ - 0.13066385669125394, - 0.12714863498483317, - 0.12395709177592372 - ], - "solvent_smallest_replica_mixing": [ - 0.12841253791708795, - 0.12664307381193124, - 0.12512639029322548 - ], - "complex_equilibration_iterations": [ - 101.0, - 21.0, - 321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 940.958740234375, - 885.4864501953125, - 698.6915283203125 - ], - "solvent_production_iterations": [ - 762.1928100585938, - 958.5510864257812, - 857.1670532226562 - ] - }, - { - "ligand_a": "23483", - "ligand_b": "23480", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.6363430631191775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.41348676149318037, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 47.909346709719486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 46.987958896758535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 47.305752612750915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 48.1910778285373, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 47.820183917556896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 48.10082566249231, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.8043617510614978, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.0502765765871107, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.656254155584536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.3904043893507407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7631270204694783, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0675672133667755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.022456042465815278, - 0.023817340253787594, - 0.023102102593230905 - ], - "solvent_smallest_mbar_overlaps": [ - 0.028154592053481753, - 0.025683860776841313, - 0.028458618150347975 - ], - "complex_smallest_replica_mixing": [ - 0.0010649627263045794, - 0.0031282586027111575, - 0.0025278058645096056 - ], - "solvent_smallest_replica_mixing": [ - 0.0020222446916076846, - 0.0, - 0.0015166835187057635 - ], - "complex_equilibration_iterations": [ - 121.0, - 81.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 629.1721801757812, - 502.043212890625, - 691.91943359375 - ], - "solvent_production_iterations": [ - 1034.97314453125, - 1090.9805908203125, - 1166.1419677734375 - ] - }, - { - "ligand_a": "23476", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 2.823086798757055, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3126331702749893, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -7.651360706713075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.467525715773701, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.963231330123964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -10.296084576184734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.410465660614987, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -10.84482791208219, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3379691158659286, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1451996412472356, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4953707017331919, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6282318763348562, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9380096778370558, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0352393806182458, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.009951665566531985, - 0.010710374690933902, - 0.009956474791914853 - ], - "solvent_smallest_mbar_overlaps": [ - 0.020581206263498242, - 0.021408557502729266, - 0.016789215268838517 - ], - "complex_smallest_replica_mixing": [ - 0.0, - 0.00055005500550055, - 0.0011123470522803114 - ], - "solvent_smallest_replica_mixing": [ - 0.0015166835187057635, - 0.0005688282138794084, - 0.0005159958720330237 - ], - "complex_equilibration_iterations": [ - 101.0, - 181.0, - 201.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 241.0, - 61.0 - ], - "complex_production_iterations": [ - 894.6874389648438, - 957.4314575195312, - 829.5304565429688 - ], - "solvent_production_iterations": [ - 1123.4327392578125, - 995.7003784179688, - 916.2477416992188 - ] - }, - { - "ligand_a": "23466", - "ligand_b": "23472", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -1.0113077658859169, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5035545554696393, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 41.03551785493873, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 40.70717749256604, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 40.150927419067266, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 41.564159876002336, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 41.26241696767215, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 42.1009692205553, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.4785421049059448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5457394818972277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.579013334076293, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.0892663760523342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1864186980475735, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5087806155498031, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.009808854592941223, - 0.009501957707401995, - 0.005714187045015773 - ], - "solvent_smallest_mbar_overlaps": [ - 0.010718228425210573, - 0.01209734670584121, - 0.012069580307329866 - ], - "complex_smallest_replica_mixing": [ - 0.0005055611729019212, - 0.0, - 0.0 - ], - "solvent_smallest_replica_mixing": [ - 0.0005055611729019212, - 0.0005055611729019212, - 0.0 - ], - "complex_equilibration_iterations": [ - 21.0, - 241.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 201.0 - ], - "complex_production_iterations": [ - 914.8270874023438, - 871.385986328125, - 921.5283203125 - ], - "solvent_production_iterations": [ - 752.244873046875, - 1049.737060546875, - 1002.4780883789062 - ] - }, - { - "ligand_a": "23474", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 1.7219394561038373, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.8192727057007069, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.8540304934907397, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.1229754240534891, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0501432483610944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.8993132869615885, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.8433101620698348, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.6419966014817435, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.970128792856277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4084041788313577, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6565880139329022, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.628887334775383, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1490095946791876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3049488895725837, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.01062261803147127, - 0.01661315869809355, - 0.014112938450854066 - ], - "solvent_smallest_mbar_overlaps": [ - 0.018877044949011632, - 0.016669102552404846, - 0.017079251218083857 - ], - "complex_smallest_replica_mixing": [ - 0.0016501650165016502, - 0.0022497187851518562, - 0.0 - ], - "solvent_smallest_replica_mixing": [ - 0.0015166835187057635, - 0.0015166835187057635, - 0.0010111223458038423 - ], - "complex_equilibration_iterations": [ - 181.0, - 221.0, - 561.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 841.4190673828125, - 652.81591796875, - 264.57440185546875 - ], - "solvent_production_iterations": [ - 958.9669189453125, - 1009.9331665039062, - 1073.828857421875 - ] - }, - { - "ligand_a": "23471", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.3889820906202708, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2765290256088483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -26.310508025629726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -25.866950051829647, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -25.672701465311352, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -26.297102752579256, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -26.27934918294475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -26.440653879107526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6362739962366935, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8695077183248942, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8719191328343481, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7181347385495549, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6753139705856289, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6136042696380465, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.07530370774703, - 0.07997826487212215, - 0.07148989807854221 - ], - "solvent_smallest_mbar_overlaps": [ - 0.07409376336572254, - 0.07307161302555229, - 0.07226506118865708 - ], - "complex_smallest_replica_mixing": [ - 0.023508594539939334, - 0.026357827476038338, - 0.015312131919905771 - ], - "solvent_smallest_replica_mixing": [ - 0.029322548028311426, - 0.025025278058645097, - 0.025278058645096056 - ], - "complex_equilibration_iterations": [ - 21.0, - 121.0, - 301.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 902.3259887695312, - 485.6749572753906, - 568.901123046875 - ], - "solvent_production_iterations": [ - 849.37451171875, - 1005.8352661132812, - 1107.992919921875 - ] - }, - { - "ligand_a": "23467", - "ligand_b": "20669", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.3481219694062716, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.44423893226506267, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -18.226103716829023, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.161950895193833, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.524690689407855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -17.34454854269024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.29481926275517, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -17.229011587766486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6521637589414592, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5548780280830578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6719346083330984, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7000338460441685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7282779997367527, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7165610903763482, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.06207338656856339, - 0.052115760731995746, - 0.050206725564655934 - ], - "solvent_smallest_mbar_overlaps": [ - 0.048641046030701164, - 0.048442798696753574, - 0.05051155071263267 - ], - "complex_smallest_replica_mixing": [ - 0.009287925696594427, - 0.006449165402124431, - 0.009959141981613892 - ], - "solvent_smallest_replica_mixing": [ - 0.008426966292134831, - 0.012133468149646108, - 0.009605662285136502 - ], - "complex_equilibration_iterations": [ - 61.0, - 681.0, - 41.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 828.2813110351562, - 562.2047729492188, - 749.9631958007812 - ], - "solvent_production_iterations": [ - 860.8353881835938, - 933.5822143554688, - 837.543212890625 - ] - }, - { - "ligand_a": "23473", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 2.0396635996123518, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.4004932755863439, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.994497043337943, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.04362351475409569, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3510810901036059, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.5114913368569227, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.6535055209438883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.5647922928405997, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.3655094256328113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4445170709634385, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.4593885547975092, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.2002038365272671, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41392951813041273, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9728587780827385, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.0213004241526694, - 0.010912076804624209, - 0.016122946248067184 - ], - "solvent_smallest_mbar_overlaps": [ - 0.01982028101063684, - 0.018214558310266055, - 0.02084853899626107 - ], - "complex_smallest_replica_mixing": [ - 0.0010111223458038423, - 0.0007587253414264037, - 0.0015166835187057635 - ], - "solvent_smallest_replica_mixing": [ - 0.0020222446916076846, - 0.0, - 0.0010214504596527069 - ], - "complex_equilibration_iterations": [ - 21.0, - 681.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 675.547607421875, - 749.4837036132812, - 805.9201049804688 - ], - "solvent_production_iterations": [ - 928.5006103515625, - 960.9586181640625, - 969.4810791015625 - ] - }, - { - "ligand_a": "23484", - "ligand_b": "23486", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.06025559621013166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1458330749453843, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.1341106425487726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.248130179828274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.9152919163897866, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.1865818701697366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.0935370038222496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.1981806534052417, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.33624599712144754, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36659440764422585, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3456561836024538, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.20124017198648736, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21612910660486187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19011458230915973, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.04098752892529911, - 0.03761721715473572, - 0.04199506260579485 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05703640099425882, - 0.06617291256813643, - 0.05996934891818697 - ], - "complex_smallest_replica_mixing": [ - 0.017037552155771907, - 0.010638297872340425, - 0.014705882352941176 - ], - "solvent_smallest_replica_mixing": [ - 0.03058645096056623, - 0.046511627906976744, - 0.033367037411526794 - ], - "complex_equilibration_iterations": [ - 561.0, - 401.0, - 401.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 799.2367553710938, - 789.646240234375, - 717.61328125 - ], - "solvent_production_iterations": [ - 1169.37841796875, - 831.9688720703125, - 1124.89111328125 - ] - }, - { - "ligand_a": "23477", - "ligand_b": "23330", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -2.161567451628232, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1630693062248446, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.446506896381324, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.5629064818765195, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.6109473278644666, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 5.86545633080509, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.507452585039621, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.732154145162294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8536509709511533, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2831713487227903, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0001799118912365, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9421421392069572, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9601607674180217, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9233957618218371, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.052136751979787566, - 0.05486298006121981, - 0.052568086308673774 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05489411281453986, - 0.05197662571428429, - 0.050944948073604786 - ], - "complex_smallest_replica_mixing": [ - 0.006384065372829418, - 0.011470281543274244, - 0.010111223458038422 - ], - "solvent_smallest_replica_mixing": [ - 0.009605662285136502, - 0.0036496350364963502, - 0.00910010111223458 - ], - "complex_equilibration_iterations": [ - 41.0, - 81.0, - 21.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 81.0, - 21.0 - ], - "complex_production_iterations": [ - 1106.7132568359375, - 557.0095825195312, - 757.2659301757812 - ], - "solvent_production_iterations": [ - 1139.8533935546875, - 1161.681396484375, - 1004.152587890625 - ] - }, - { - "ligand_a": "23471", - "ligand_b": "23468", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.03911543493688896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.07600452711770429, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 24.197027122579858, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.266420998225513, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.376810339070662, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 24.21681532095183, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.250428070589773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.255668763523765, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.14915959971924406, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16099326829800342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1444405738901248, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.14516734351412275, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12961691312333176, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14727025882629818, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17117411387814696, - 0.17170830585333713, - 0.1701883951130891 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16785318631637056, - 0.1692335566940725, - 0.16931314960453325 - ], - "complex_smallest_replica_mixing": [ - 0.1597573306370071, - 0.16486068111455107, - 0.17411194833153928 - ], - "solvent_smallest_replica_mixing": [ - 0.15925176946410516, - 0.16329625884732052, - 0.16253791708796764 - ], - "complex_equilibration_iterations": [ - 21.0, - 61.0, - 141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 980.9232177734375, - 764.0519409179688, - 937.4487915039062 - ], - "solvent_production_iterations": [ - 953.4293212890625, - 1139.0126953125, - 922.7483520507812 - ] - }, - { - "ligand_a": "23480", - "ligand_b": "20670", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -1.1882381899776746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.586500985311331, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 25.301888215853534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.965300024831134, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.33023991625123, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 26.805825071162264, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.748151179033968, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.6081664766727, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5820714163323918, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4570639838114686, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4560805161400162, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.41341385626945426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4103964827339643, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36647484702893907, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.08516549921750881, - 0.07681534030256844, - 0.10848350207579056 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11499994823218397, - 0.10819310476173952, - 0.11217635252178859 - ], - "complex_smallest_replica_mixing": [ - 0.023662551440329218, - 0.016310461192350956, - 0.03461128860489883 - ], - "solvent_smallest_replica_mixing": [ - 0.047522750252780584, - 0.04085801838610827, - 0.04120323559150657 - ], - "complex_equilibration_iterations": [ - 541.0, - 221.0, - 121.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 592.1324462890625, - 873.6104736328125, - 931.0656127929688 - ], - "solvent_production_iterations": [ - 864.2539672851562, - 910.1393432617188, - 1088.2376708984375 - ] - }, - { - "ligand_a": "20667", - "ligand_b": "23485", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 1.6211466871055864, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08880251280303926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 2.841883863726975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.9276374811574466, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.747523498470779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 1.165830778834993, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2848927339307512, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2028812692726971, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.31930228210667044, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2985037717031304, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26413244696865, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.26135920320745526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24610712828362433, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24016888691129837, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17179498034396382, - 0.1681186978497368, - 0.16959028750011965 - ], - "solvent_smallest_mbar_overlaps": [ - 0.19606290416612288, - 0.1973004729619148, - 0.2013671146898817 - ], - "complex_smallest_replica_mixing": [ - 0.11235662148070907, - 0.1162097735399285, - 0.1148577449947313 - ], - "solvent_smallest_replica_mixing": [ - 0.15704800817160366, - 0.16228070175438597, - 0.15329920364050056 - ], - "complex_equilibration_iterations": [ - 81.0, - 321.0, - 101.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 61.0, - 241.0 - ], - "complex_production_iterations": [ - 709.6714477539062, - 857.4114990234375, - 957.3970336914062 - ], - "solvent_production_iterations": [ - 927.7322387695312, - 1010.7114868164062, - 907.2926025390625 - ] - }, - { - "ligand_a": "23467", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.6889548770303454, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.17634286965234447, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.5278364332136511, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2833240213941469, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10487195797193624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.3736391395317859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.4270963569743329, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.3500967220051829, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.47989875162171414, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5700677249626557, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.48997127761264336, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3655368677662893, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.34141964204664016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3364703467880352, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1167234407505498, - 0.1127001968789886, - 0.11842938065728141 - ], - "solvent_smallest_mbar_overlaps": [ - 0.11506442090393347, - 0.11684372452497192, - 0.11638467620019165 - ], - "complex_smallest_replica_mixing": [ - 0.06401475237091675, - 0.05009276437847866, - 0.05225281602002503 - ], - "solvent_smallest_replica_mixing": [ - 0.05990899898887765, - 0.0658835546475996, - 0.07002022244691608 - ], - "complex_equilibration_iterations": [ - 101.0, - 921.0, - 401.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 535.9949340820312, - 402.1390380859375, - 621.6924438476562 - ], - "solvent_production_iterations": [ - 995.3738403320312, - 1049.4976806640625, - 1070.1239013671875 - ] - }, - { - "ligand_a": "23477", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 1.4190437768664808, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.24418117365206968, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -29.125111079006164, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -29.485528498503935, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -29.363749172327736, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -31.016176620718785, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.62174569066801, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -30.593597769050486, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.9626254155803513, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6417833423456776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5889180557905411, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9871911447236393, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7988577255399489, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5744775725057805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.023929893254902752, - 0.029406269124823102, - 0.023832883443163366 - ], - "solvent_smallest_mbar_overlaps": [ - 0.03465364809880547, - 0.03943729272390342, - 0.041187514205849055 - ], - "complex_smallest_replica_mixing": [ - 0.004672897196261682, - 0.000544069640914037, - 0.001697792869269949 - ], - "solvent_smallest_replica_mixing": [ - 0.005813953488372093, - 0.004596527068437181, - 0.0041279669762641896 - ], - "complex_equilibration_iterations": [ - 501.0, - 161.0, - 821.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 61.0 - ], - "complex_production_iterations": [ - 648.039794921875, - 845.1514892578125, - 732.764892578125 - ], - "solvent_production_iterations": [ - 946.5398559570312, - 1049.1163330078125, - 944.2931518554688 - ] - }, - { - "ligand_a": "23484", - "ligand_b": "23485", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 3.110991179124532, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11601009723817855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 5.505662429246648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.688154758079824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.56643305996916, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.4376831312828755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.392499467222073, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.5970941114170865, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.260662992705426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9687922299333136, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1575401084344534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.4868500990620774, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5646822538086773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5890022100248483, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.01887349994790736, - 0.02111125232081362, - 0.01779821843432413 - ], - "solvent_smallest_mbar_overlaps": [ - 0.038235281017205504, - 0.03509026528939349, - 0.032584192077943684 - ], - "complex_smallest_replica_mixing": [ - 0.0029832935560859188, - 0.002553626149131767, - 0.002577319587628866 - ], - "solvent_smallest_replica_mixing": [ - 0.009858442871587462, - 0.006066734074823054, - 0.006825075834175936 - ], - "complex_equilibration_iterations": [ - 1161.0, - 41.0, - 641.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 386.2075500488281, - 843.0844116210938, - 610.3734741210938 - ], - "solvent_production_iterations": [ - 1316.8997802734375, - 766.5355224609375, - 982.316162109375 - ] - }, - { - "ligand_a": "23477", - "ligand_b": "23479", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.7718766703014257, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.14964107611563024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 9.0093654056243, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.008566890005952, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.282840753046475, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 8.374859933690383, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.388603323976596, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.221679780105474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.515138464572298, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.576531752641682, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6736854001988066, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.457806852445391, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4161585364556271, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.40415416562002177, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11204360142686173, - 0.11328290194370601, - 0.10210621749874564 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1138946838416741, - 0.11946905336812721, - 0.12039603762837735 - ], - "complex_smallest_replica_mixing": [ - 0.04698216735253772, - 0.035136501516683516, - 0.042114695340501794 - ], - "solvent_smallest_replica_mixing": [ - 0.05308392315470172, - 0.047522750252780584, - 0.0442366026289181 - ], - "complex_equilibration_iterations": [ - 541.0, - 21.0, - 1441.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 736.6173706054688, - 684.4297485351562, - 286.5931701660156 - ], - "solvent_production_iterations": [ - 905.04248046875, - 1010.3419799804688, - 998.3934326171875 - ] - }, - { - "ligand_a": "20667", - "ligand_b": "23482", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 1.7746398775442778, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2245153368885821, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -25.117834050558358, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -25.418395361895247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -24.955744056606118, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -26.873633982555255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -27.1027837499765, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -26.839475369160812, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5434635763382104, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7027077232280995, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6512369495691859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5233782950923275, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5950287510542811, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5225749875998444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.03681979449203666, - 0.03379677367796766, - 0.0334912742595201 - ], - "solvent_smallest_mbar_overlaps": [ - 0.050936793687361634, - 0.05027591389505295, - 0.04966174642064186 - ], - "complex_smallest_replica_mixing": [ - 0.0077209797657082, - 0.004602991944764097, - 0.0030959752321981426 - ], - "solvent_smallest_replica_mixing": [ - 0.007660878447395302, - 0.007077856420626896, - 0.008171603677221655 - ], - "complex_equilibration_iterations": [ - 121.0, - 261.0, - 61.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 870.5498046875, - 576.1082153320312, - 671.8944702148438 - ], - "solvent_production_iterations": [ - 1080.70263671875, - 945.7901000976562, - 1128.7447509765625 - ] - }, - { - "ligand_a": "23477", - "ligand_b": "20670", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.9015995122812583, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1001642495995441, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.627631709284728, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.411069444852952, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.53683728023188, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 19.408064741015618, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.49054122646407, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.38173100373366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.12224002456025154, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09223481071972936, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11330293630224665, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.09796000505621723, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11291088361799022, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10696788564465827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13667997509171242, - 0.14050926225715948, - 0.13568505739861547 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12925284170463713, - 0.12727558088594443, - 0.13152365639644778 - ], - "complex_smallest_replica_mixing": [ - 0.13825983313468415, - 0.13221436984687868, - 0.13184245660881175 - ], - "solvent_smallest_replica_mixing": [ - 0.10945399393326592, - 0.10096700796359499, - 0.10111223458038422 - ], - "complex_equilibration_iterations": [ - 321.0, - 301.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 241.0, - 21.0 - ], - "complex_production_iterations": [ - 520.2930908203125, - 826.4598999023438, - 550.8529663085938 - ], - "solvent_production_iterations": [ - 1219.579833984375, - 885.6155395507812, - 1014.1390380859375 - ] - }, - { - "ligand_a": "20669", - "ligand_b": "23466", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.9575502654457146, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7499869942886591, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 12.230204606948373, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.46662804970083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.647806421780924, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 10.412883518452677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.351353564469466, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.707751199170842, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0228320285199919, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46637830074671843, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9549594693001326, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.145973631741537, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9960179404498514, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.994001287636119, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.02678530597348787, - 0.013430638731582057, - 0.02990123149144499 - ], - "solvent_smallest_mbar_overlaps": [ - 0.019921568130883024, - 0.019844830977329767, - 0.025679198701434102 - ], - "complex_smallest_replica_mixing": [ - 0.0030349013657056147, - 0.0, - 0.004171011470281543 - ], - "solvent_smallest_replica_mixing": [ - 0.0020222446916076846, - 0.003429355281207133, - 0.0015166835187057635 - ], - "complex_equilibration_iterations": [ - 681.0, - 1281.0, - 81.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 541.0, - 21.0 - ], - "complex_production_iterations": [ - 634.9054565429688, - 419.386962890625, - 929.1561889648438 - ], - "solvent_production_iterations": [ - 1097.578125, - 736.4783325195312, - 1019.4397583007812 - ] - }, - { - "ligand_a": "23466", - "ligand_b": "23330", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -4.061550677469214, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6980692750785099, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 32.01178750078389, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 33.695761553127035, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 32.63076246800995, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 36.88409412350455, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.88297350520508, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 36.75589592561887, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7430188595164788, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0642238694184765, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8575180216084484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 2.418188078622342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5168156043921048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.346862628576987, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.006790359819363582, - 0.0035052597800002212, - 0.004849237930990723 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0073916863497429635, - 0.007158084282738859, - 0.006179658898177155 - ], - "complex_smallest_replica_mixing": [ - 0.0010111223458038423, - 0.0, - 0.0 - ], - "solvent_smallest_replica_mixing": [ - 0.0010111223458038423, - 0.0005055611729019212, - 0.0010319917440660474 - ], - "complex_equilibration_iterations": [ - 21.0, - 621.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 820.6404418945312, - 465.20263671875, - 616.3856201171875 - ], - "solvent_production_iterations": [ - 1071.9686279296875, - 958.3353881835938, - 909.6710815429688 - ] - }, - { - "ligand_a": "23471", - "ligand_b": "23472", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.9069694312704115, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3339463079595112, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 13.71530084264814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.207206103839688, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.511244103610702, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 15.096958875856199, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.095268215088645, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 14.96243225296492, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.0940558428651534, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5521774691162502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0938034472809495, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.9561152031945951, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.0089957463007886, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1807794385581742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.05924672767835265, - 0.0531422032340068, - 0.039279923984165833 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05016093905771522, - 0.04857156373145444, - 0.04187894718778478 - ], - "complex_smallest_replica_mixing": [ - 0.008871989860583017, - 0.007060333761232349, - 0.008238276299112801 - ], - "solvent_smallest_replica_mixing": [ - 0.007583417593528817, - 0.010111223458038422, - 0.005561172901921132 - ], - "complex_equilibration_iterations": [ - 421.0, - 441.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 702.7362670898438, - 783.4844360351562, - 485.9826965332031 - ], - "solvent_production_iterations": [ - 1081.981689453125, - 1040.24951171875, - 991.2633666992188 - ] - }, - { - "ligand_a": "23483", - "ligand_b": "23479", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.21795135885142258, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5522806141396923, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 61.92472437522848, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 63.05411076686881, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 63.10947217893159, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 62.45203179763969, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 62.59108485119266, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 62.39133659564226, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.3783146728712345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.756526747663957, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2338810614080378, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 1.6524362998122981, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7684127348159755, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.5368754665935311, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.01874017431812436, - 0.019719205444310356, - 0.025352340915320522 - ], - "solvent_smallest_mbar_overlaps": [ - 0.02215161208503855, - 0.0235038208738559, - 0.025038571830105074 - ], - "complex_smallest_replica_mixing": [ - 0.0027808676307007787, - 0.0010427528675703858, - 0.002152852529601722 - ], - "solvent_smallest_replica_mixing": [ - 0.003033367037411527, - 0.0, - 0.004944375772558714 - ], - "complex_equilibration_iterations": [ - 201.0, - 81.0, - 141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 381.0 - ], - "complex_production_iterations": [ - 951.1679077148438, - 794.8436889648438, - 768.458740234375 - ], - "solvent_production_iterations": [ - 826.34228515625, - 914.2001953125, - 522.5298461914062 - ] - }, - { - "ligand_a": "23469", - "ligand_b": "23473", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -0.9135293748674371, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.19447028203209396, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 4.22115896791888, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.681807673622972, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.426792354036921, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 5.302540013022686, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.348282793943382, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.419524313215014, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4295524255603875, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.29306495755348244, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3476942113586654, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.35691121091183786, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3617262372522213, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3583154813201405, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12245505147978272, - 0.11616147888431536, - 0.11684480676489294 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10741817608373899, - 0.1053828976532447, - 0.10230148541880403 - ], - "complex_smallest_replica_mixing": [ - 0.08004231311706629, - 0.07839632277834525, - 0.08732317736670293 - ], - "solvent_smallest_replica_mixing": [ - 0.06951466127401415, - 0.06066734074823053, - 0.053842264914054604 - ], - "complex_equilibration_iterations": [ - 581.0, - 41.0, - 161.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 590.743896484375, - 950.7274169921875, - 752.4898681640625 - ], - "solvent_production_iterations": [ - 1041.6365966796875, - 1040.23291015625, - 1041.4925537109375 - ] - }, - { - "ligand_a": "23482", - "ligand_b": "23486", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -2.8316744904889966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.7479013934314148, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 24.56948912128248, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.349669110623424, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 25.83378697252364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 28.411257467696473, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.427331962638984, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.409379245561087, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5553325675598741, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7069084796068688, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5317829064584916, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6686197813047163, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7331572657654746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5413378112755698, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.018412961235630073, - 0.04391541791067584, - 0.040384298741548794 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05574419048900184, - 0.05007885497512228, - 0.053146027562729584 - ], - "complex_smallest_replica_mixing": [ - 0.0015078407720144752, - 0.005159958720330237, - 0.006176853055916775 - ], - "solvent_smallest_replica_mixing": [ - 0.012133468149646108, - 0.009071117561683599, - 0.008341759352881698 - ], - "complex_equilibration_iterations": [ - 341.0, - 61.0, - 461.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 621.0, - 21.0 - ], - "complex_production_iterations": [ - 667.2047119140625, - 667.4140014648438, - 792.5399169921875 - ], - "solvent_production_iterations": [ - 867.544677734375, - 716.1074829101562, - 1174.3258056640625 - ] - }, - { - "ligand_a": "23482", - "ligand_b": "23479", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 1.740533992842746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.30096900987039327, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 30.52372671268875, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 30.349603517320187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 29.838737016773276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 28.547840719883382, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.386642773514964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 28.55598177485562, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.8249723086019772, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1023529840219575, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9981499981095905, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.8548153413476524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8136498103195247, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7681349662746921, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11476779811392626, - 0.11099617604994369, - 0.12178504752488184 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14036673363787494, - 0.1529753046250407, - 0.1501810986166561 - ], - "complex_smallest_replica_mixing": [ - 0.030500521376433786, - 0.03286147623862487, - 0.0321390937829294 - ], - "solvent_smallest_replica_mixing": [ - 0.05131445904954499, - 0.06622851365015167, - 0.05889787664307381 - ], - "complex_equilibration_iterations": [ - 81.0, - 21.0, - 101.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 852.0663452148438, - 581.098876953125, - 733.61474609375 - ], - "solvent_production_iterations": [ - 857.8018188476562, - 987.8596801757812, - 1014.510498046875 - ] - }, - { - "ligand_a": "23466", - "ligand_b": "23475", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -2.1945398130092393, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.46403914986620737, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 4.604791489510471, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.542643049548432, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.573408253867975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 7.593541033264487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.38680791392855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.32411328476156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.659699892392284, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4556732278648439, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.44294086171588404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6077866045751822, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7590309152886742, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.622570402153199, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.03435126034238519, - 0.03757562431123185, - 0.03930673896009598 - ], - "solvent_smallest_mbar_overlaps": [ - 0.05000240165445112, - 0.05047201038600989, - 0.05062527276467818 - ], - "complex_smallest_replica_mixing": [ - 0.004380475594493116, - 0.006066734074823054, - 0.004843918191603875 - ], - "solvent_smallest_replica_mixing": [ - 0.00884732052578362, - 0.006128702757916241, - 0.008341759352881698 - ], - "complex_equilibration_iterations": [ - 401.0, - 21.0, - 141.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 724.7018432617188, - 889.8521728515625, - 1080.893310546875 - ], - "solvent_production_iterations": [ - 1072.4407958984375, - 985.2583618164062, - 916.2420654296875 - ] - }, - { - "ligand_a": "23480", - "ligand_b": "23479", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": 0.8791688348236022, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10524716889906832, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.279742225946677, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.12627858524555, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.05871023927983, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 17.22757441397859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.254583720449574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 17.345066411573082, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7309195245856049, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7150040660102097, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7219994841835129, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7362037420736723, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.74246963097822, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7404379762252791, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11344918368031753, - 0.11317102428472167, - 0.110592182462331 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12815060771517336, - 0.12313308323519678, - 0.12713528686122416 - ], - "complex_smallest_replica_mixing": [ - 0.03193325661680092, - 0.037917087967644085, - 0.0356301531213192 - ], - "solvent_smallest_replica_mixing": [ - 0.04474216380182002, - 0.041708796764408494, - 0.04474216380182002 - ], - "complex_equilibration_iterations": [ - 261.0, - 21.0, - 301.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 808.3557739257812, - 968.1470947265625, - 795.85986328125 - ], - "solvent_production_iterations": [ - 961.6421508789062, - 912.2615966796875, - 847.1483154296875 - ] - }, - { - "ligand_a": "23466", - "ligand_b": "20670", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -2.2607817073148686, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.5433874274186076, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 6.626446563997479, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.480218752250024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 7.907067779465025, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 9.61205014243209, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.724621501280875, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.459406573944166, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7790497874692989, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7642919073077624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9941868531577178, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.7981836047156723, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1455530872579536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8555512547571185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.018473438551050374, - 0.022663535122829905, - 0.022105726978771664 - ], - "solvent_smallest_mbar_overlaps": [ - 0.027749058861368685, - 0.028809510432122043, - 0.03144759969224251 - ], - "complex_smallest_replica_mixing": [ - 0.0006105006105006105, - 0.0010111223458038423, - 0.0017064846416382253 - ], - "solvent_smallest_replica_mixing": [ - 0.003388946819603754, - 0.005561172901921132, - 0.0030816640986132513 - ], - "complex_equilibration_iterations": [ - 361.0, - 21.0, - 241.0 - ], - "solvent_equilibration_iterations": [ - 81.0, - 21.0, - 701.0 - ], - "complex_production_iterations": [ - 698.1128540039062, - 874.1177978515625, - 778.7478637695312 - ], - "solvent_production_iterations": [ - 1016.1251831054688, - 733.892333984375, - 670.4935913085938 - ] - }, - { - "ligand_a": "23467", - "ligand_b": "23473", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -1.2632307510293805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.28063094470035016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.7206494734197764, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.366377079064876, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.910471493916981, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.6374169243649773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.7585463688919818, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.8118425000565322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5753239096223735, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7424753907353123, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5945642881149354, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5253491647531731, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5818904004908445, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6382076584697386, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.04966294991152543, - 0.055880500716057976, - 0.05276353555331999 - ], - "solvent_smallest_mbar_overlaps": [ - 0.051023172704012916, - 0.05276841619059849, - 0.056472336996017995 - ], - "complex_smallest_replica_mixing": [ - 0.007840772014475271, - 0.011235955056179775, - 0.007454739084132056 - ], - "solvent_smallest_replica_mixing": [ - 0.006066734074823054, - 0.00696594427244582, - 0.008088978766430738 - ], - "complex_equilibration_iterations": [ - 341.0, - 41.0, - 121.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 969.662353515625, - 437.7271728515625, - 665.9777221679688 - ], - "solvent_production_iterations": [ - 943.944580078125, - 1047.543701171875, - 849.3858032226562 - ] - }, - { - "ligand_a": "23467", - "ligand_b": "23476", - "system_group": "jacs_set", - "system_name": "ptp1b", - "ddg": { - "magnitude": -2.6802287872636565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.6006073568594346, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 5.64605726125174, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 6.2826188754323535, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 4.9178903376164795, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 8.008879127483048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.324941828704798, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.553431879903695, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.313255355447939, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.9186265387684249, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2476021093205925, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.6949729879721833, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7904204628448805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7780873468542301, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.032486019462694866, - 0.027239998594295777, - 0.03182145948007484 - ], - "solvent_smallest_mbar_overlaps": [ - 0.04894978172193943, - 0.0454843020731609, - 0.04021581282736687 - ], - "complex_smallest_replica_mixing": [ - 0.004602991944764097, - 0.001763046544428773, - 0.005893909626719057 - ], - "solvent_smallest_replica_mixing": [ - 0.008088978766430738, - 0.008088978766430738, - 0.007330637007077857 - ], - "complex_equilibration_iterations": [ - 261.0, - 581.0, - 981.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 393.830810546875, - 546.47216796875, - 421.8548583984375 - ], - "solvent_production_iterations": [ - 1003.1298828125, - 1112.682373046875, - 1024.9190673828125 - ] - }, - { - "ligand_a": "6a", - "ligand_b": "6b", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.3583579516277928, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.05288759730369121, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.4234437917676392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.4714788028684915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.384947689630133, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 3.1085040256169005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.0149528239396948, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.081339579826291, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.14037181336838656, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.19649135477949858, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12393425120190857, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1149847509108113, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11756848567433618, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10529737121562084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1628493108510785, - 0.1637851695810405, - 0.16241590146345455 - ], - "solvent_smallest_mbar_overlaps": [ - 0.164065899769589, - 0.1638422921503554, - 0.16274431004469023 - ], - "complex_smallest_replica_mixing": [ - 0.17246642246642246, - 0.17084006462035542, - 0.16156840934371525 - ], - "solvent_smallest_replica_mixing": [ - 0.15694935217903416, - 0.16279069767441862, - 0.1615267947421638 - ], - "complex_equilibration_iterations": [ - 361.0, - 761.0, - 201.0 - ], - "solvent_equilibration_iterations": [ - 301.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 630.2843627929688, - 337.1731262207031, - 888.5686645507812 - ], - "solvent_production_iterations": [ - 949.9257202148438, - 932.23779296875, - 1177.1622314453125 - ] - }, - { - "ligand_a": "1a", - "ligand_b": "1c", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": -1.804974780695513, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08489636258135895, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.8318262896456456, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.8030266585811576, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.9956154509541726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -1.0666908707786242, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.074554104695858, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.074299081619956, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.04153805680186957, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.050777639628126696, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.029116963601846315, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.042836994526521746, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.046917945770649505, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.04178434283294031, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10570080467425236, - 0.10557892131971838, - 0.10615899531569895 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0929564560254589, - 0.09259989575959197, - 0.09255917657512899 - ], - "complex_smallest_replica_mixing": [ - 0.10899873257287707, - 0.08739837398373984, - 0.1092880978865406 - ], - "solvent_smallest_replica_mixing": [ - 0.09700722394220847, - 0.08810010214504596, - 0.0910010111223458 - ], - "complex_equilibration_iterations": [ - 421.0, - 1261.0, - 201.0 - ], - "solvent_equilibration_iterations": [ - 61.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 475.8038024902344, - 283.6731872558594, - 792.28564453125 - ], - "solvent_production_iterations": [ - 994.6383666992188, - 835.9556274414062, - 1034.644287109375 - ] - }, - { - "ligand_a": "6b", - "ligand_b": "1b", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 1.3830447499671612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11873402843082698, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -3.1065173128875387, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.9036156813420497, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.8268861648920653, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -4.322346962426747, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.316372546046975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -4.347433900549415, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.22543594285288368, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12196830918734246, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1524697547756474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10294181468629165, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1133223239530005, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12307616474787615, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10409776932775575, - 0.10812994848513179, - 0.10756574184646193 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10362021534189865, - 0.10239816850706678, - 0.10264845559688165 - ], - "complex_smallest_replica_mixing": [ - 0.08935361216730038, - 0.08415841584158416, - 0.09546165884194054 - ], - "solvent_smallest_replica_mixing": [ - 0.09327603640040445, - 0.09158926728586171, - 0.09024266936299292 - ], - "complex_equilibration_iterations": [ - 421.0, - 181.0, - 721.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 243.01824951171875, - 733.9483642578125, - 463.4070739746094 - ], - "solvent_production_iterations": [ - 1076.525390625, - 992.87548828125, - 867.6729736328125 - ] - }, - { - "ligand_a": "6b", - "ligand_b": "7a", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.9061156997164326, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.21712915780280032, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 3.5806244055525784, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.0610410993831927, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 3.3109152335647725, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 2.398649819457705, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.4732083166923444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 2.3623755032011964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.14463581618931923, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.12269598262247726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11918040377545229, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10500151590888696, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1037515880331819, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09977387679508065, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15823432934766757, - 0.15763328811722263, - 0.1572621273082801 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16687124351055485, - 0.16801268451139895, - 0.16706729880809787 - ], - "complex_smallest_replica_mixing": [ - 0.15494938132733407, - 0.15020026702269693, - 0.15233949945593037 - ], - "solvent_smallest_replica_mixing": [ - 0.14888776541961576, - 0.16342756183745583, - 0.17214357937310415 - ], - "complex_equilibration_iterations": [ - 221.0, - 501.0, - 161.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 301.0, - 21.0 - ], - "complex_production_iterations": [ - 582.2369995117188, - 761.0690307617188, - 779.140380859375 - ], - "solvent_production_iterations": [ - 976.2025756835938, - 1102.8170166015625, - 1118.8861083984375 - ] - }, - { - "ligand_a": "6e", - "ligand_b": "1b", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.8750242860561108, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.06897178004438392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.5442631831929299, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.709449898617569, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.6547440183989275, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.508608846192582, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.5195184997617037, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.505402612423474, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.030907304895151408, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02949576213523763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.026522712400365897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.025056326648812598, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.026448955202392325, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02519085948739143, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1064665470267977, - 0.10582813837462514, - 0.10746924877444684 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10599377638896844, - 0.10601645689811802, - 0.10562645535616863 - ], - "complex_smallest_replica_mixing": [ - 0.11107986501687289, - 0.10754583921015515, - 0.10939431396786156 - ], - "solvent_smallest_replica_mixing": [ - 0.10768452982810921, - 0.10439838220424671, - 0.10732714138286893 - ], - "complex_equilibration_iterations": [ - 221.0, - 581.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 61.0 - ], - "complex_production_iterations": [ - 747.3931274414062, - 732.4906616210938, - 911.6311645507812 - ], - "solvent_production_iterations": [ - 1193.442138671875, - 1018.2079467773438, - 1100.9105224609375 - ] - }, - { - "ligand_a": "6a", - "ligand_b": "6e", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.8788011415440993, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08800198342868952, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.4160264107877304, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.49620080573436576, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.40395113519958536, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.4164847380240712, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.3586758033819881, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.5450645315045569, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4515458520907577, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32686803066574255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.46346953129386487, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2859861931319749, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32731755317166267, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2936391711317279, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.23035734607741576, - 0.23132545598747398, - 0.23179882052486506 - ], - "solvent_smallest_mbar_overlaps": [ - 0.2330790795217523, - 0.2319104241159624, - 0.23285795822668923 - ], - "complex_smallest_replica_mixing": [ - 0.19169835234474017, - 0.20023837902264602, - 0.1827073552425665 - ], - "solvent_smallest_replica_mixing": [ - 0.19009100101112233, - 0.19969666329625885, - 0.18882709807886755 - ], - "complex_equilibration_iterations": [ - 421.0, - 321.0, - 721.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 452.4108581542969, - 781.1145629882812, - 435.33685302734375 - ], - "solvent_production_iterations": [ - 1141.109619140625, - 858.5193481445312, - 1069.81982421875 - ] - }, - { - "ligand_a": "3a", - "ligand_b": "5", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 2.4662287813893364, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.047559827457756235, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.08691999223190724, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11406357038724885, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1681806621421825, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.301752928221772, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.3440183068078904, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.383750884377009, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.06818245708758923, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05229697095142919, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05041513077445548, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.08324897393401698, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08933537967209845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08851527079671635, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09651313555162043, - 0.09874015509964512, - 0.09467321777612588 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10261432755412908, - 0.10235201635747822, - 0.10373235655370938 - ], - "complex_smallest_replica_mixing": [ - 0.09153713298791019, - 0.09932920536635707, - 0.09833091436865021 - ], - "solvent_smallest_replica_mixing": [ - 0.10262891809908999, - 0.10717896865520728, - 0.10291113381001021 - ], - "complex_equilibration_iterations": [ - 841.0, - 61.0, - 621.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 406.1423645019531, - 701.72607421875, - 605.3177490234375 - ], - "solvent_production_iterations": [ - 958.2119140625, - 951.22607421875, - 958.3917236328125 - ] - }, - { - "ligand_a": "1a", - "ligand_b": "5", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 1.0751547409264788, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1336454139554625, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.346650082421897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2370327428660126, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5583961715918074, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.6998684973492888, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.6827075743232898, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.700809154227141, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.020386635115860634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.018067484314430445, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.013289924102665142, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.02478968965636558, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.031902076946818514, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.024845285600156773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09798793263334271, - 0.09875603110457905, - 0.09663043514603867 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10879656407419269, - 0.10923951429529727, - 0.10907061763255912 - ], - "complex_smallest_replica_mixing": [ - 0.09168081494057725, - 0.09982935153583618, - 0.09610630407911001 - ], - "solvent_smallest_replica_mixing": [ - 0.1064206268958544, - 0.11466821885913853, - 0.10591506572295248 - ], - "complex_equilibration_iterations": [ - 821.0, - 241.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 281.0, - 21.0 - ], - "complex_production_iterations": [ - 512.8822631835938, - 709.30712890625, - 782.73095703125 - ], - "solvent_production_iterations": [ - 963.1671142578125, - 604.341796875, - 1053.8104248046875 - ] - }, - { - "ligand_a": "3a", - "ligand_b": "3b", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": -0.4008957475000887, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.12288698814837234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -2.4993856323390844, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.5787481401553682, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.293091188974549, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -2.025247105891936, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.085487403508937, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -2.057803209567863, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.14878304974847778, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1231893447086611, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1776081782236171, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.08225333858918185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08060612767049077, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07853553893992574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09171751585983032, - 0.09145763121192946, - 0.08852761687180304 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0966388706217152, - 0.09863549459950144, - 0.09738378308760398 - ], - "complex_smallest_replica_mixing": [ - 0.07704160246533127, - 0.07801161103047896, - 0.07009345794392523 - ], - "solvent_smallest_replica_mixing": [ - 0.09403437815975733, - 0.0955510616784631, - 0.09403437815975733 - ], - "complex_equilibration_iterations": [ - 701.0, - 621.0, - 501.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 554.9017944335938, - 737.753173828125, - 536.0149536132812 - ], - "solvent_production_iterations": [ - 908.0759887695312, - 869.4724731445312, - 996.2584228515625 - ] - }, - { - "ligand_a": "1d", - "ligand_b": "1b", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.832497409377864, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1795246313074362, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.0499267981034346, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8990480920092128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.628513321090127, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.00929460358556438, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08561869667418506, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.014917317190567303, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.18562051553841175, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17342226755184773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.18551959496490159, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.14396178551111558, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14319759350233496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.15388102083415348, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.18752656153601896, - 0.1890772862614219, - 0.19122118134346622 - ], - "solvent_smallest_mbar_overlaps": [ - 0.18959339930272398, - 0.19017174173498747, - 0.19061610736931964 - ], - "complex_smallest_replica_mixing": [ - 0.20270270270270271, - 0.19860064585575887, - 0.19567062818336162 - ], - "solvent_smallest_replica_mixing": [ - 0.19817997977755308, - 0.18250758341759352, - 0.2007150153217569 - ], - "complex_equilibration_iterations": [ - 741.0, - 141.0, - 821.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 41.0 - ], - "complex_production_iterations": [ - 544.0330810546875, - 702.762939453125, - 555.4628295898438 - ], - "solvent_production_iterations": [ - 1024.25439453125, - 977.563232421875, - 918.0279541015625 - ] - }, - { - "ligand_a": "1b", - "ligand_b": "1a", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 1.3865389100034848, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1045864326367883, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 1.3938205679695308, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.3036521556572198, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1540445918168103, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.12205698473143016, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.13121689680866838, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.05482553302679484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.016458404819061564, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02067584148017129, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02549269438736095, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.02412610888353879, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.02679717806960994, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.023748509700412628, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09615161227063375, - 0.09610176172422308, - 0.09776313521724248 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08987922121534563, - 0.09000766670088155, - 0.08979036805711162 - ], - "complex_smallest_replica_mixing": [ - 0.09301606922126082, - 0.10160680529300567, - 0.09020618556701031 - ], - "solvent_smallest_replica_mixing": [ - 0.0884732052578362, - 0.09529828109201213, - 0.08164812942366026 - ], - "complex_equilibration_iterations": [ - 381.0, - 941.0, - 641.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 755.398193359375, - 516.5420532226562, - 501.230224609375 - ], - "solvent_production_iterations": [ - 1022.3193359375, - 790.26806640625, - 862.0511474609375 - ] - }, - { - "ligand_a": "1a", - "ligand_b": "3b", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": -1.740277210698762, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09172716494143983, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -1.5224951362154926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.6936547147067784, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -1.7335724962389734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.09357810117750949, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08249592819829676, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09503525555923621, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.21752350142382923, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21204189724454295, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23156758015960544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.19658756760140628, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20239012247025057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2080714511670028, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1469049481707783, - 0.1489074173232833, - 0.14564346142167708 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1648894353543218, - 0.1645719852931955, - 0.16464073002269217 - ], - "complex_smallest_replica_mixing": [ - 0.09378596087456847, - 0.10856453558504221, - 0.09363411619283066 - ], - "solvent_smallest_replica_mixing": [ - 0.11172901921132457, - 0.11703741152679474, - 0.11571582346609258 - ], - "complex_equilibration_iterations": [ - 261.0, - 341.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 141.0 - ], - "complex_production_iterations": [ - 774.7408447265625, - 761.8473510742188, - 696.382080078125 - ], - "solvent_production_iterations": [ - 1059.94677734375, - 982.4703979492188, - 911.120849609375 - ] - }, - { - "ligand_a": "1d", - "ligand_b": "1c", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.3872353884533205, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1183967190548796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.5782001876287313, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36254545914033387, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6282277535548828, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 0.14490401610793066, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.0990707648964561, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1632924539595996, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.09948633296066911, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08872244347766428, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07968453789203282, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.055274199600632234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.05248117068897637, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.06025831407288779, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.14237927815394003, - 0.1430427779521157, - 0.1419247456208191 - ], - "solvent_smallest_mbar_overlaps": [ - 0.14098518679103847, - 0.14139770534351148, - 0.14105766178839207 - ], - "complex_smallest_replica_mixing": [ - 0.14255014326647564, - 0.1417995444191344, - 0.14221824686940965 - ], - "solvent_smallest_replica_mixing": [ - 0.14938712972420837, - 0.15015166835187058, - 0.15091001011122346 - ], - "complex_equilibration_iterations": [ - 1301.0, - 1121.0, - 881.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 307.9070739746094, - 360.9535827636719, - 419.10858154296875 - ], - "solvent_production_iterations": [ - 1006.92333984375, - 1088.1983642578125, - 830.5681762695312 - ] - }, - { - "ligand_a": "6e", - "ligand_b": "7a", - "system_group": "jacs_set", - "system_name": "thrombin", - "ddg": { - "magnitude": 0.2611874406711827, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20862380996741547, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 5.201597611590597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.47348652018302, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.683731828908087, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 5.229257174102033, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.249161256704229, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 5.096835207861894, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3375789662642947, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.27028437291746277, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.39615997367342426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2523581330881614, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.24741975002542793, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26197783534243835, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.15324297356135336, - 0.15184504511467406, - 0.15943815781559798 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16539616071730778, - 0.15729088875120034, - 0.15990455026895012 - ], - "complex_smallest_replica_mixing": [ - 0.08964365256124722, - 0.09531416400425985, - 0.09265442404006678 - ], - "solvent_smallest_replica_mixing": [ - 0.10878447395301327, - 0.09858442871587463, - 0.09782608695652174 - ], - "complex_equilibration_iterations": [ - 1101.0, - 121.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 443.85101318359375, - 869.7951049804688, - 307.9185485839844 - ], - "solvent_production_iterations": [ - 952.6334228515625, - 1086.376708984375, - 859.3194580078125 - ] - }, - { - "ligand_a": "ejm_49", - "ligand_b": "ejm_50", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -1.2314629896277438, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.2225119317479404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -44.54827394498685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -44.37229739787045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -44.05750883486726, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -43.090765979664525, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -43.20798926072403, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -42.98493596845278, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.021250117168551, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.1090785436409807, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 1.2344981405795918, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5165170068612444, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.526661914116484, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5741317459070703, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.04559188720095, - 0.04862583879317075, - 0.05320883833202612 - ], - "solvent_smallest_mbar_overlaps": [ - 0.08555324157916827, - 0.08065296344520596, - 0.07888627493935405 - ], - "complex_smallest_replica_mixing": [ - 0.006008010680907877, - 0.01002004008016032, - 0.012177650429799427 - ], - "solvent_smallest_replica_mixing": [ - 0.0186414708886619, - 0.019716885743174924, - 0.02160168598524763 - ], - "complex_equilibration_iterations": [ - 501.0, - 1001.0, - 1301.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 101.0 - ], - "complex_production_iterations": [ - 647.2763061523438, - 565.4857788085938, - 298.54510498046875 - ], - "solvent_production_iterations": [ - 1147.970947265625, - 1102.0885009765625, - 961.1262817382812 - ] - }, - { - "ligand_a": "ejm_42", - "ligand_b": "ejm_54", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -0.8381847027515565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.445981952083197, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -7.84214884046111, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.930565775509371, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.817584786636921, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -7.3795805854344305, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.431767549833824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.264397159084478, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.35206089519562733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.30084998882445274, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35476829303820756, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.23132678933887094, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21865997616523825, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21841722229396532, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17210864771683562, - 0.17070242967894161, - 0.17441961019552774 - ], - "solvent_smallest_mbar_overlaps": [ - 0.18929526281646294, - 0.18606576942909503, - 0.18443526836084512 - ], - "complex_smallest_replica_mixing": [ - 0.10456553755522828, - 0.1067318757192175, - 0.11435726210350584 - ], - "solvent_smallest_replica_mixing": [ - 0.128159757330637, - 0.1327098078867543, - 0.13675429726996965 - ], - "complex_equilibration_iterations": [ - 641.0, - 261.0, - 801.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 603.3486938476562, - 712.3010864257812, - 568.5873413085938 - ], - "solvent_production_iterations": [ - 940.994873046875, - 984.243896484375, - 1042.49560546875 - ] - }, - { - "ligand_a": "jmc_30", - "ligand_b": "ejm_46", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 1.5575269740809397, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1318638896994384, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 27.20387334927654, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.958868079994144, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 26.903944282977154, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 25.439551842550966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 25.487643270075022, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 25.466909677379025, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.14213295833673717, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23807497331316502, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1457548287630656, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.1365126848996563, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11266921365695065, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11812240153542915, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13705170766262742, - 0.14228121961578796, - 0.13382338945527342 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12842472566316673, - 0.12737537642418637, - 0.1297844897351945 - ], - "complex_smallest_replica_mixing": [ - 0.0963020030816641, - 0.11454849498327759, - 0.10963581183611533 - ], - "solvent_smallest_replica_mixing": [ - 0.10265577119509704, - 0.10995955510616785, - 0.10364004044489383 - ], - "complex_equilibration_iterations": [ - 701.0, - 1401.0, - 681.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 544.77490234375, - 243.19473266601562, - 562.9357299804688 - ], - "solvent_production_iterations": [ - 795.3436279296875, - 1204.960205078125, - 1077.541748046875 - ] - }, - { - "ligand_a": "ejm_43", - "ligand_b": "ejm_42", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -2.28222643972458, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.06408124135454814, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 9.180437022183826, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.298727418400217, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.157225385654186, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 11.477743919541691, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.488748928410471, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.516576297459805, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.292720332079926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25713810019020605, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.32709213139383053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.09070203277867349, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08029097216055027, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09875695651494122, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09549134713605302, - 0.09663606590053907, - 0.09897919000956018 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10653992107182528, - 0.10483592340683742, - 0.10591981940265703 - ], - "complex_smallest_replica_mixing": [ - 0.0788009888751545, - 0.07133058984910837, - 0.07093425605536333 - ], - "solvent_smallest_replica_mixing": [ - 0.10540950455005056, - 0.10540950455005056, - 0.0980788675429727 - ], - "complex_equilibration_iterations": [ - 381.0, - 541.0, - 1421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 486.4353942871094, - 548.5380249023438, - 321.4534912109375 - ], - "solvent_production_iterations": [ - 1019.5287475585938, - 1257.7684326171875, - 797.8035278320312 - ] - }, - { - "ligand_a": "jmc_23", - "ligand_b": "ejm_31", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 1.1166504034872506, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.20913365422036467, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 0.7974723005580859, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.977962393059565, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.479300518104578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -0.3176261302678216, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.40188658842933045, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -0.37570328004237075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.29313151501138845, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.33716081703247763, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3063927302615907, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2348129568840866, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23983627833101467, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21231104640707624, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13179293853146357, - 0.12803241822164196, - 0.13176041590734366 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12806384637906154, - 0.13446559062409524, - 0.13125596054781283 - ], - "complex_smallest_replica_mixing": [ - 0.07264957264957266, - 0.07387312186978297, - 0.06029619181946404 - ], - "solvent_smallest_replica_mixing": [ - 0.08569261880687563, - 0.07962588473205258, - 0.07482305358948432 - ], - "complex_equilibration_iterations": [ - 361.0, - 801.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 704.9380493164062, - 497.6842346191406, - 657.5199584960938 - ], - "solvent_production_iterations": [ - 922.9230346679688, - 882.35498046875, - 983.498779296875 - ] - }, - { - "ligand_a": "jmc_23", - "ligand_b": "jmc_28", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 1.0141888304461872, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.038728523379177426, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 22.82298136592734, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.809646510561464, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 22.825764520142233, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 21.82571362168137, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.751901439443678, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 21.83821084416743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.18846999603225406, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17779099556676106, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.13462791703519048, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10363551723381258, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09739343735323357, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09593623608736358, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13976569268018463, - 0.1438199787982043, - 0.1396750747045195 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1484181289304868, - 0.14711805103323977, - 0.1461518455609523 - ], - "complex_smallest_replica_mixing": [ - 0.12440381558028617, - 0.12316421895861149, - 0.11399276236429433 - ], - "solvent_smallest_replica_mixing": [ - 0.13549039433771487, - 0.12992922143579372, - 0.15546006066734075 - ], - "complex_equilibration_iterations": [ - 741.0, - 501.0, - 341.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 389.1626892089844, - 430.8587341308594, - 668.6535034179688 - ], - "solvent_production_iterations": [ - 1038.821533203125, - 1020.5620727539062, - 1144.190673828125 - ] - }, - { - "ligand_a": "ejm_31", - "ligand_b": "ejm_48", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 1.6128121747822064, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.3336005730738722, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -10.181385222048982, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.607299663546225, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -9.421333040794412, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -11.258113315892752, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -11.334346272228384, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -11.455994862615102, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.7569322522548153, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4568475314050084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7022675172351781, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3730511339579467, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3381439086255216, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3683289294276322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.09742555995123016, - 0.08545035779114905, - 0.07968039711694261 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10895420692043525, - 0.11019501512156142, - 0.10871914028414936 - ], - "complex_smallest_replica_mixing": [ - 0.03419452887537994, - 0.02175697865353038, - 0.02177068214804064 - ], - "solvent_smallest_replica_mixing": [ - 0.05434782608695652, - 0.054853387259858444, - 0.05434782608695652 - ], - "complex_equilibration_iterations": [ - 1341.0, - 781.0, - 621.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 304.8242492675781, - 504.4893798828125, - 479.91387939453125 - ], - "solvent_production_iterations": [ - 1063.9483642578125, - 1012.5892333984375, - 985.2306518554688 - ] - }, - { - "ligand_a": "ejm_50", - "ligand_b": "ejm_42", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 0.2558613786926358, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08228163360617857, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -18.697307208689626, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.530642872636058, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.51709508088657, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -18.835849525007024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.84735782587786, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -18.829421947405276, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.3797641970875312, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2984114279797977, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.36561091565441595, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.22435993715434457, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21807533877953075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21113294765613944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13321580198852917, - 0.12830844247066403, - 0.12693159926873998 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13998514299829695, - 0.14248629967079932, - 0.1458385694209847 - ], - "complex_smallest_replica_mixing": [ - 0.09972677595628415, - 0.09655396618985695, - 0.09744990892531877 - ], - "solvent_smallest_replica_mixing": [ - 0.10591506572295248, - 0.11071789686552073, - 0.10616784630940344 - ], - "complex_equilibration_iterations": [ - 901.0, - 461.0, - 901.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 337.9324951171875, - 620.2203369140625, - 405.8089904785156 - ], - "solvent_production_iterations": [ - 1048.70361328125, - 1142.079833984375, - 1073.96923828125 - ] - }, - { - "ligand_a": "jmc_28", - "ligand_b": "jmc_30", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -1.9270951782425723, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09418527116839263, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -14.578644961307855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.469247025811837, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -14.356700377496733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -12.575786381433959, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.514359062443168, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.533161386011578, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.10898143132724075, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.11555391068779279, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08216685227257294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.07610163407380842, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08249947911667169, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07393567788192648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.13937795545340168, - 0.14088798963459526, - 0.13936150007725914 - ], - "solvent_smallest_mbar_overlaps": [ - 0.13559326486290108, - 0.134390698116779, - 0.1341840604869449 - ], - "complex_smallest_replica_mixing": [ - 0.13934426229508196, - 0.14084507042253522, - 0.13498098859315588 - ], - "solvent_smallest_replica_mixing": [ - 0.13144590495449948, - 0.12664307381193124, - 0.14206268958543983 - ], - "complex_equilibration_iterations": [ - 901.0, - 721.0, - 421.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 507.85919189453125, - 480.1844177246094, - 829.504150390625 - ], - "solvent_production_iterations": [ - 1109.5224609375, - 976.2637329101562, - 1132.254638671875 - ] - }, - { - "ligand_a": "ejm_31", - "ligand_b": "ejm_42", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 0.9174987194979245, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.08698262642547995, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -12.12468472019776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.28272197841773, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -12.230596918368981, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -13.20665788134105, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -13.070109341082496, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -13.113732553054694, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.1954767818436057, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20032953366383863, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.14155636603495533, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.09112671811643328, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09428529547904546, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09267713745481204, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10345881010894502, - 0.10335160088466783, - 0.1060353508413017 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10320583547241316, - 0.1051895270610114, - 0.10250241079750333 - ], - "complex_smallest_replica_mixing": [ - 0.0888529886914378, - 0.09260731319554849, - 0.10220500595947557 - ], - "solvent_smallest_replica_mixing": [ - 0.10414560161779575, - 0.10061287027579162, - 0.09706774519716886 - ], - "complex_equilibration_iterations": [ - 761.0, - 741.0, - 321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 592.1178588867188, - 443.1177673339844, - 988.7769165039062 - ], - "solvent_production_iterations": [ - 908.643798828125, - 927.7857055664062, - 890.7572631835938 - ] - }, - { - "ligand_a": "ejm_47", - "ligand_b": "ejm_50", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -1.235590887474622, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.32192608571409026, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -46.660483117633966, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -47.36742755771669, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -47.14616031308907, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -45.97136734286344, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -45.65824472608912, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -45.837686257063304, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.45164960879940524, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5907018865481327, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5348390979076824, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.32944591155934255, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.35501429812205504, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.39145775780790215, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11215234555431444, - 0.08880745867216072, - 0.09350248533400127 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1206128264550613, - 0.12137589591630506, - 0.11954066961213072 - ], - "complex_smallest_replica_mixing": [ - 0.0407911001236094, - 0.03213802435723951, - 0.02471116816431322 - ], - "solvent_smallest_replica_mixing": [ - 0.052072800808897875, - 0.05643513789581205, - 0.05131445904954499 - ], - "complex_equilibration_iterations": [ - 381.0, - 521.0, - 441.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 937.7071533203125, - 608.8786010742188, - 680.7527465820312 - ], - "solvent_production_iterations": [ - 1323.60595703125, - 1083.6995849609375, - 996.13671875 - ] - }, - { - "ligand_a": "ejm_49", - "ligand_b": "ejm_31", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -1.1519193228485562, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.12460390475845975, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 18.346460502002582, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.406416049610396, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 18.351129125761027, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 19.65185924876241, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.54945759896619, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 19.358446798191068, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6501405771101185, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.7219723972071733, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6965708531576504, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.437019541068139, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3608675130246409, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3714194361603074, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.06167951449019553, - 0.06683931658042394, - 0.061214616423350666 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1081170498184314, - 0.1145946115041732, - 0.11347207300743847 - ], - "complex_smallest_replica_mixing": [ - 0.008215962441314555, - 0.015442404006677797, - 0.008023106546854942 - ], - "solvent_smallest_replica_mixing": [ - 0.039492242595204514, - 0.04341164453524004, - 0.041456016177957536 - ], - "complex_equilibration_iterations": [ - 721.0, - 801.0, - 441.0 - ], - "solvent_equilibration_iterations": [ - 581.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 697.322265625, - 451.8617858886719, - 672.8805541992188 - ], - "solvent_production_iterations": [ - 777.5802001953125, - 1078.650146484375, - 1070.8125 - ] - }, - { - "ligand_a": "ejm_50", - "ligand_b": "ejm_55", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -0.7807042865887439, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09083198218149947, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -44.19260217486392, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -44.20178665665738, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -44.00692225252303, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -43.33355701289004, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -43.363960846210986, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -43.361680365177065, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.4399767297602912, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4356633247063818, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.38509028447499855, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.31392119206655084, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.374829733138833, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3734851974966916, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.17542662845645104, - 0.17122049663193772, - 0.16843091747969402 - ], - "solvent_smallest_mbar_overlaps": [ - 0.1773011271398786, - 0.17910237139828342, - 0.1782923843448087 - ], - "complex_smallest_replica_mixing": [ - 0.10988296488946683, - 0.10644418872266974, - 0.10290482076637825 - ], - "solvent_smallest_replica_mixing": [ - 0.11526794742163801, - 0.11867905056759546, - 0.1172901921132457 - ], - "complex_equilibration_iterations": [ - 461.0, - 261.0, - 381.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 61.0, - 21.0 - ], - "complex_production_iterations": [ - 658.7010498046875, - 736.4591674804688, - 847.51708984375 - ], - "solvent_production_iterations": [ - 1207.310546875, - 1017.2057495117188, - 964.6557006835938 - ] - }, - { - "ligand_a": "ejm_31", - "ligand_b": "ejm_45", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 0.7113319540733816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.11422176406375156, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 12.268775058448188, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 12.503443783484157, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 12.419539208551658, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 11.678010632608396, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.616506027056564, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 11.763245528598889, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5681509155181024, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5251623673620945, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.43067491986131123, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3322094553065597, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3301997680752691, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.308224467575083, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.1118523553858282, - 0.10052285133492964, - 0.10772648652361257 - ], - "solvent_smallest_mbar_overlaps": [ - 0.135225582332993, - 0.13787152718229564, - 0.14011052803715174 - ], - "complex_smallest_replica_mixing": [ - 0.037979966611018365, - 0.041255289139633285, - 0.03317811408614668 - ], - "solvent_smallest_replica_mixing": [ - 0.06435137895812053, - 0.06167846309403438, - 0.06370070778564206 - ], - "complex_equilibration_iterations": [ - 801.0, - 581.0, - 281.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 564.2841796875, - 513.3699340820312, - 843.9695434570312 - ], - "solvent_production_iterations": [ - 897.2307739257812, - 885.336181640625, - 1117.732177734375 - ] - }, - { - "ligand_a": "ejm_31", - "ligand_b": "ejm_44", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 3.721363467838394, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.31761633100780573, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -33.99081450020865, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -33.80440434760964, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -34.479452847097775, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -37.85125994353815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -37.62438952708571, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -37.96311262780738, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.5681422965079687, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.8245557345609885, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6381917825855234, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.3140403503670369, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3988975285988788, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3331748002644594, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.038144628182759, - 0.03866302147817831, - 0.047375252460260135 - ], - "solvent_smallest_mbar_overlaps": [ - 0.0850431772063248, - 0.08728064640491183, - 0.08667661589757683 - ], - "complex_smallest_replica_mixing": [ - 0.007020757020757021, - 0.005722460658082976, - 0.004008016032064128 - ], - "solvent_smallest_replica_mixing": [ - 0.034125379170879676, - 0.03260869565217391, - 0.037917087967644085 - ], - "complex_equilibration_iterations": [ - 361.0, - 601.0, - 1001.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 741.3094482421875, - 562.8989868164062, - 377.1871643066406 - ], - "solvent_production_iterations": [ - 1098.9501953125, - 845.2227783203125, - 1033.4268798828125 - ] - }, - { - "ligand_a": "ejm_55", - "ligand_b": "ejm_54", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -0.11355796180482969, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1577284297589342, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 24.409932508239745, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.478198887910796, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.156169087104693, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 24.527862594779467, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.50092221018944, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 24.35618956370081, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.23532982156202653, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2704140580408569, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.30630738154373427, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.17838312563892897, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17310177644273023, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.21539744797190652, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.16169373426478192, - 0.15626406980952615, - 0.16599686362970792 - ], - "solvent_smallest_mbar_overlaps": [ - 0.16959810790441018, - 0.168028475022769, - 0.16721649775780387 - ], - "complex_smallest_replica_mixing": [ - 0.0957972805933251, - 0.10776487663280115, - 0.096262341325811 - ], - "solvent_smallest_replica_mixing": [ - 0.1205311542390194, - 0.1356691253951528, - 0.11783107403545359 - ], - "complex_equilibration_iterations": [ - 381.0, - 621.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 41.0, - 101.0, - 81.0 - ], - "complex_production_iterations": [ - 685.2325439453125, - 506.6930847167969, - 422.1664123535156 - ], - "solvent_production_iterations": [ - 984.4661254882812, - 1100.9144287109375, - 715.83740234375 - ] - }, - { - "ligand_a": "ejm_47", - "ligand_b": "ejm_31", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -1.0621281472273036, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.16010963341852366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 15.921380619165568, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.619956991613503, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 15.973487930744685, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 16.860724301268448, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.891158368607858, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 16.949327313329366, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.6793997539470628, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.351241254006362, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.41907249547340375, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2896630975605612, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2654267916396714, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.22929222703829158, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.10385972789432407, - 0.0993455385397496, - 0.10995170571787444 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10840985574285474, - 0.11051799532191474, - 0.10937847822035628 - ], - "complex_smallest_replica_mixing": [ - 0.03442879499217527, - 0.03148710166919575, - 0.031473533619456366 - ], - "solvent_smallest_replica_mixing": [ - 0.07875457875457875, - 0.07937310414560161, - 0.06976744186046512 - ], - "complex_equilibration_iterations": [ - 721.0, - 681.0, - 601.0 - ], - "solvent_equilibration_iterations": [ - 361.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 306.76739501953125, - 909.4190063476562, - 559.3953247070312 - ], - "solvent_production_iterations": [ - 725.0963134765625, - 839.6515502929688, - 1195.0416259765625 - ] - }, - { - "ligand_a": "ejm_50", - "ligand_b": "ejm_48", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 1.4668231629571196, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.321058882957443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 52.5535764259891, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 52.69420297379124, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 53.28723692282816, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 51.42840458123743, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 51.386328162530425, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 51.31981408996929, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 1.1859904942235053, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.6234843671585066, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.835100629087623, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.5827113598250443, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.5013348593130473, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4651338201146647, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.07363543952666214, - 0.07721233798272867, - 0.06952369058543628 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10856473946479743, - 0.10508597412939033, - 0.10653595278253651 - ], - "complex_smallest_replica_mixing": [ - 0.022964509394572025, - 0.023247496423462088, - 0.014492753623188406 - ], - "solvent_smallest_replica_mixing": [ - 0.03387259858442872, - 0.02400408580183861, - 0.03210313447927199 - ], - "complex_equilibration_iterations": [ - 1041.0, - 601.0, - 481.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 41.0, - 21.0 - ], - "complex_production_iterations": [ - 212.45318603515625, - 739.1630859375, - 607.3405151367188 - ], - "solvent_production_iterations": [ - 854.8804931640625, - 935.3646850585938, - 1045.4537353515625 - ] - }, - { - "ligand_a": "jmc_23", - "ligand_b": "jmc_27", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -0.33741168151555634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.06284519993231634, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 9.825872220989151, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.910126157102404, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.880206350665187, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 10.135572058819644, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.244660091168434, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 10.248207623315333, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.398401893883127, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.4001169969348711, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.3339620332895439, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.2570837178721574, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.23747000815911168, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.26722293288508675, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.2222513813890482, - 0.22106501825695948, - 0.22219090935641733 - ], - "solvent_smallest_mbar_overlaps": [ - 0.22303648092419798, - 0.22282631477338938, - 0.2240681056682182 - ], - "complex_smallest_replica_mixing": [ - 0.19274028629856851, - 0.1937669376693767, - 0.195139911634757 - ], - "solvent_smallest_replica_mixing": [ - 0.1999494438827098, - 0.20500505561172902, - 0.20171890798786654 - ], - "complex_equilibration_iterations": [ - 1021.0, - 1261.0, - 641.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 380.2946472167969, - 363.2334289550781, - 523.5918579101562 - ], - "solvent_production_iterations": [ - 982.637451171875, - 1084.6923828125, - 890.0064086914062 - ] - }, - { - "ligand_a": "ejm_31", - "ligand_b": "ejm_46", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -0.4692199360871747, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.1557213078331979, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -28.798755177522825, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -29.112138468274896, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -28.878718758714403, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -28.396901915445085, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -28.575054558024334, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -28.409996122781177, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.27985546400952815, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.20714396104654184, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.25263060890481165, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.16826279140950337, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.17287715258787617, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.16287046759604776, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.12471093180324741, - 0.12564577320543818, - 0.12425511670953403 - ], - "solvent_smallest_mbar_overlaps": [ - 0.12056491816189333, - 0.12075075647120743, - 0.1187612048864196 - ], - "complex_smallest_replica_mixing": [ - 0.08080424886191198, - 0.089930151338766, - 0.08224076281287247 - ], - "solvent_smallest_replica_mixing": [ - 0.09479271991911022, - 0.09251769464105157, - 0.10364004044489383 - ], - "complex_equilibration_iterations": [ - 681.0, - 281.0, - 321.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 562.1893310546875, - 795.6873779296875, - 549.580810546875 - ], - "solvent_production_iterations": [ - 862.0689697265625, - 770.8283081054688, - 933.347412109375 - ] - }, - { - "ligand_a": "ejm_44", - "ligand_b": "ejm_43", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": -1.4451711510807002, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.10330510719742508, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": 8.349429423316924, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.115523167782372, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 8.310249439877081, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": 9.707982596907001, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.718660137426937, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 9.684072749884544, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.21088877382054128, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1876618050225345, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.2125895330860322, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.10752138792547526, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.1048785757908079, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.10849971511125601, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11573675883374022, - 0.11479654694429207, - 0.1146038805604703 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10350212479052993, - 0.1031247041355694, - 0.10144569993206479 - ], - "complex_smallest_replica_mixing": [ - 0.07752992383025027, - 0.08301647655259822, - 0.06427503736920777 - ], - "solvent_smallest_replica_mixing": [ - 0.10844287158746209, - 0.09656218402426693, - 0.09605662285136501 - ], - "complex_equilibration_iterations": [ - 161.0, - 421.0, - 661.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 677.9008178710938, - 1041.778076171875, - 699.2144165039062 - ], - "solvent_production_iterations": [ - 970.2362670898438, - 1013.968994140625, - 979.5969848632812 - ] - }, - { - "ligand_a": "jmc_27", - "ligand_b": "ejm_46", - "system_group": "jacs_set", - "system_name": "tyk2", - "ddg": { - "magnitude": 0.8695904711283173, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "ddg_uncertainty": { - "magnitude": 0.09587990976440493, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - "dgs_complex": [ - { - "magnitude": -7.999159329397648, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -7.923666128294008, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.146790534326893, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "dgs_solvent": [ - { - "magnitude": -8.85898100814294, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.916919337982948, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": -8.902487059277615, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_mbar_errors": [ - { - "magnitude": 0.0949487868135871, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.08469085556177153, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.09583810163138926, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "solvent_mbar_errors": [ - { - "magnitude": 0.0676310387918917, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07007103042575029, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - }, - { - "magnitude": 0.07255768737954521, - "unit": "kilocalorie_per_mole", - ":is_custom:": true, - "pint_unit_registry": "openff_units" - } - ], - "complex_smallest_mbar_overlaps": [ - 0.11673426675901113, - 0.1123876155061605, - 0.11513428848524286 - ], - "solvent_smallest_mbar_overlaps": [ - 0.10334245512325406, - 0.10205030105214663, - 0.10252893891271117 - ], - "complex_smallest_replica_mixing": [ - 0.09507042253521127, - 0.10286935286935286, - 0.08603667136812412 - ], - "solvent_smallest_replica_mixing": [ - 0.09453993933265925, - 0.09150657229524772, - 0.09302325581395349 - ], - "complex_equilibration_iterations": [ - 721.0, - 361.0, - 581.0 - ], - "solvent_equilibration_iterations": [ - 21.0, - 21.0, - 21.0 - ], - "complex_production_iterations": [ - 533.7496337890625, - 680.4503173828125, - 527.1123046875 - ], - "solvent_production_iterations": [ - 1007.823486328125, - 1006.9088745117188, - 968.2846069335938 - ] - } - ] -} \ No newline at end of file diff --git a/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json.bz2 b/openfe_benchmarks/results/2026-08_04-openff3.0.0-alpha1b_opc3-jacs/computational_results.json.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..c120f9aebc564d8f5ab4c0b1200456cb8eac0637 GIT binary patch literal 83047 zcmY&;WmFr=^EU2K5`s%ZfDp7Kgy1b2oCbG_gcNrv(Dvdk!3omh4#gcV6xR~m+hV0? zp#`e<_xAtsojtQ>XP-T1zs&4ByR&N6uJUkIE2xQ87~g|Ks=4(4MPN-;NHEm@d=aIh zp!@fK|NH5f)wh56rBwGPrA-9M|0e>;LqNa+83{=VMZ{l#lsrB&0#p`JA{rrGt{_9L zPpwi%D*6|A;rq8EAziZ?L&B(PNJwCGB;|d}C4UDbzzEV;H;`5HXqqe!MS^LuQ(X?L zYTH_H16OB7sgBWVjc(vvhgk>GXcKLwAzCbz$~MdoFioh-j(04{^V+@Zzo{Q5J6dqJ#H;Tfp(UuxWL6OEzgsCM=@}r6aFA1NCM@lp)F+B zW8qa$$SPBtIv@9W1(fCCR=44F-Xu}$AcjtU5I%6Su4%vFSJ~p@nZ^jJ+7hu`&8b`T z2r<~k<+i)KTY9YqcQ7O^#~SzT3@g{^a@Er{;t;M&IM)s5k=~}d+qb@%1T?9;{eg9clrdu8%a_70kPHR+y)n!Q7YNz|=x;Sd9XQV^Z zM7*A{vrBizSlZQ-&Mm84;Io()k?F=(lEe!q^Lg-2l9sX#- z>EXJt)>oYB;U;00)NsDt&{>b_aGzroEztIqfmH@|Y@0E-wJ+$FaEPw;ES|TcR~tLb z!@N7!-3y3qu#1bN#zGq#Ya6eoKv`QGM;ja6xH=TDv!kv9TJSEsZdJJUN7pT}c#zvD7It)WK$FcR5=Xjp zq>HQF+68Pl+YCIVN!+B(&D(;vmuIZ&ygE`@3soB%bK(dd#m?Z9@u@mJ>%M~CIdj(( z>&>mE;zoBfvs!7$iW{zCOV7mp*>!|A2}uN)B;xw{%wHA3#z0@FA^|@gbJFDaeo~{tE;_?|G$+af;YzC#Tq(IpKAMJYGc^Z?c86pz3{R2reLW@AavzhP(C!aXjOnBMcmH+6gs*Z~D;^Uu_b({fDJU@?0B9p4_0JdSRg9D_I2Ua!EB=${ zzFtw{1S7YCwdg6f<5{KSAgdd1}lL z6A!v(T6@&Rbn3!a(R95i=JQaze)P6Y&Do1Lr=Tgeq2rpxyT16YX};&QurX+D4)jE& zY_ja@VCc!*T2b%VhUDw%L&CM%=R~te7m(|UqQuAChIa8bv%FU`j&|&Zw2=vI8au4% zT)lp#Q%zrrc04aCZDM9!4|RKxySlA4E>c)E@8ma?Wod^=UYMAra-GGT@J2$@T~qHI zyh&mIH9+$lop{m%Tm3o85`1Kd5sd&i-8z0$`i2_!vCVKX_PLctp*B$W5dy$ir^Eai z0^ANL`V!z_>oR{*Fdk&QjpG{Hhcjk86e_`MM`98DF_|>_!rq%v+)T7z>ZKUJWnR=> z%ptN~4L{{>2mzK|nX{ScNX}TA<71}l;}jJg2BN&8!}C+2?&Yj}dYgqkiCB@PdKXGo zC$H@{b#^L%6Z!IBp{lTzirzf6Bq5X)xb ziX|{IBwI)_A_am%3lJOcTHi=Jcj!h-eoL4%95WWT4XfOt3@~WVS^Glz@$%kF5+&u2 zmkTuIkh1jIgu1EVQTqrKTm{Y_ zc2?8Og1R7KCLj%GDaRNr0Hh(rCQ^WP8i$iHOht2yaS&9K`SDXFWl2a3r~sMkn1F-P z;3M+$hdHX;al7V@`~w8U_HhG5K&n3k!G@J1WE(quNXb=a?Oz zOmv+CWk#z~qztRmY9O8THFPqu`I(SZAQ@uRL>DNSN}I%CluBhF#D!#o>r`PG@=H++ zrk2YEC*&r!7f+aH`&kRhAG`U(-bN(huySa@5y1r?yK`)>N$Q);w zULa?YR`Z;c(m)d$umli#bPfvFP;&-nXW%z7*+hW4jQa2tZ4la-F3U-xYz~x??Jliu zYy=}!l@g_Cr;TNZ(Qzn6CVB#puo{w@SyVDb0nL&s3NnU=bMq5`PWlCqB>Yt7Uw4$k zWaH?xT{9q2!!4w(RB$SFW-b^V9k>dIjiSp;phrjnVu%0$$9Oi9%UA?9PL?^Yrtcah z0*`3U0L9Uy;5oB(Kn~?#%Phng)rf$Gj%$VhkRv5q#Z6p;)F?xTW+9hOI}6~FFu9Ij&R~N85ZZXvWG)B_qE6wK>nKtVN_0ZzIygyb zWYLt97y&Yq7+lAZ1aW}FdN~lSi$Xy?b7?ZQrE;O30BFRNJ|vDamnJbqpF=<;Mx+*k zQv(x9lJvQS@?95A7^6XSmKq7;`8iwyY^Vfnv?Z=wQ%9p93&N2ZMZrP~(9Dcs$ff5r zAZ4hr0)mW^bVc|Dmz~Klx~8P)QgQv!6q{Jp8uU#>eD+T3ntun&KAdLWQ zD#lR>gpz1(E&%~X5XTf^463h!(UcNbjVRYfXG!aiaX`qRq!lg+;F?65l0}Dw$}Eo2 z?8K6CAqs#>1{9ZxFNp##ph;Rd5)yNz&~Roz#Ue;h!*g5QBiSW0cwvX=!3Hy zGU)(RG;U<-lBf~DWP~nNBo*-eA|zTsHnn%xwWBc5h+DZP0?8Km^jLx0^f;nC)=ZA9C( ztP7IPQ zjp|-eNT*#aJl;7JJ*^J+e*Ue14qK7?@wI{BJ+g+As!MK<_GkJk`V^y@Dw0cUakeXB zxaT|$MV$8{%En!&uo2l&)W~Q4?-_?5FuM&M67CZD?)W@-8asuDF7Z6A;;*iO`+nZ1 z$n%%nY|2blw@rPDR-SLDY#@S>QhGmnK1NUtON-~P|0t~h-0!l})yc?1D)(*9Ft}{n z#M0f>J6R5fwe9j#^G5Ef5FWR2f-J~P!VGJ;j!2s*w;oUi{p!bVepY2J|VEP=Mz z3_@M~;*v(Gwm_B{Mh4Nv?3oqn%1;w}se~=MUlFz2O6=%g9yV1IXKnhoUi95ey`}DF z63aI2)2})>FN2ISF4@UY!AFl4vh&$WBY8(nfa$Z$6i=>ne_7V(P$SMTQPLXyZDbR4Og*(9so|J-~`8rY>`~vi}Eo}Pv8yp2rfVeTC zC>9#GND&8T0W>WFlH-O~p1l5tF$j>bCwVB$h=~MI$3pq7c|@j7FJplr^oiDitR=_$^HWfhNgO7}dd5 zm$12SlWI0*)FkE+OJZay1Ot)cnQ$Wb0~`+4B)9Ds5OeTJev+S*%rUW)vl6klM>8p+ zO~EOmLK-8jkHrh}M@tzoWG7is{ZrOq-g#-=c{>dwnx%4eBrTik0aCeAJh*7ajFL55 z8nUf{urY!&jZit8G)kXCGvn2xRIt$g|MnhmN1VG9h$Z3*l z5)zjrDvr+b%y)GYH^u2VNvU>%C75&ZDcU3&IUEvH`I(#yk$7TK5`$L^v1B1rA{VgXcLKUm4bjP5_I(_Q#DgGqY@E13FC{F zL@o)TR2@wcFE)g>5i0;)Hrs+mz7>JH!OL|pB8fT~wS_?aD8`C7SS?yGGKYo1Va46W zp;S*(M+ZGyGTzwY!I}Z@Fg2zm%O>Gcp|Bv)_agx| zM8^N0YuO&GwL}V%21!mRo37y}sgH;uC(%U+ioO*rc}qb~BPB}qk_3|e{l9-o|My_< ze<7#8ti1pA?pc#B{9nUSSIQtXcHsHQbYpEtZ=;#Rj!;qqqiFAvpRv$k=B#KvK-&LU zJWG@^@DPq5FKvlh$s@EEjwD^+;AxZfs^n%kV!Mgv6|MicC)xk*u$cII39B+bHwSEWcBo860705X}Nw{Pq96^i+P@B zW*BU@%&tJiI>9P(X`4;L+x)}wO+rf|eNX~VrZH!Bf+Taij;38+l%I=JKx*Brw!RCU zI|k`4I%C5qm_abngQgan`KKXa&}_X2RL_^|OsDg?JJXh{Lp2mpv5oWsu!E)23rhF6 zU1QXqc=12bT!-0>8?HH*o>0%l9E4Re)r%O0x_YP4f%P4UP)*}$(WySRCB$;opn2e$ z#Z%~f@CJG?M@*M>{yM)o+57gkmeO@Y${}O)!o-KsttH%ahsGZ_>end$6qQ+VlklH* zd7MK>C+Ak}^#C>3+`r#Be_U66L+pySq!qa-0VY;=#7i6P`jrC&+IrpV+k=EX06Qex zI1BPFwaf5?1GlXh$-_p!#B3ru+vFA#1?Nnp>|iB?>}23_{S%%an_2{MvswdkD+?N` z&Oc;{<_TBqk0g{qZ4lETL54TIk&0H&#G}2h7HJYSbogR_p-U?a3^H~b1P8vKMVRij5!nd&Bql99&B5aIzvajlWx=MbS3yHE6FpcJrStu zbJFN-z+eO5s2W|$^0RE{Hh*r-njx>nMst|?xwlh>gsA; zSyf&vc7#qYwrH`|MvJk-LKFOQHsGM$UDcE8@|4xmPrXvH6qO@&WVHBs74?8WJlAf@ zognLa=)PQoD>q~7cr0}2#Oi6bE0V!GmeRi|C?I0*Wo8^M0w6PPEZ#1BW$kHSI5r<7 zmSa|!jYIqG^|FZB%!=wg5ns#lHSeous_XP`8ftgT%oDTuX4_)0h2-O*%{g?Eyix(s z%n49E$r0o;^U`9hc2(}&?W@k;rMX_N7=ciRrb7{Gk`!Yr4W^5Q(n%wol?~Z*vHshe zL9xpO(=QDGG_vC{3B`&F)zk{j}QQj~%yO4V@6Kex7}bNEPD( zm&wFwx=Fni^}aG-tPc{zX=dTDz4}L=ZFAV6-Mt$@OBq8(-PzovQA171tgcl;?Nw)}r?#j0@v z>U-}Na!FJ-3isDU$tUo0LwTj|!ul zd~uZA++n-X(hRMMg^tw{SeG;_s(7i6RFF#mp}{LMGB=?Oh!|VoOjNJgcNpKV51L%F zJt|ifHp^34!4vgLWEvg)1acZgrrRD2Q5gM0VoLewuPS}`5pt>d>Uq0=*a+%l$8Yi_6d)3F$J#3i&aoY~r5d^+%Y#U%66jXHJHum#)S zuw#klj`>iN*nDLUalvuB*X15Y(@vXs7*M-PWX678B3$)n+4phy?B9+6(meBF#^|UO z)u@z^@N#LMenHj8p72aWWlI|yfne-ywrZs6Jj1m^i2dDBfjW+roYpSTAx63%K@O{G zOqH;^?9oE~RW{wl7po^i9j_J5KdpZ87GLf>86ER1hIgqHqE2vJ_57eE)OmNCP2=nY z*?<+>VgOvk>-1fdu^?85}da19nj>D4P2BcYjRja%i+o&wZdG*zdMnV4cfPEv zZ=~qsw#i+dD_7lAS!Vk%v%%bjCa-{#PpH!gP`zpJaH@EF<~`FOi|fQoKcLzJ!!s?Sj6FGz#a;G{a<|&@by~ff6UKF;y$VbpfllJJn&U1lUQJhUZ zs~GQo|7x6Bl;!}O5UT$fiN@O+slPcHm>tuujd!FdV|3esHadZp*b&3nRgs&;kZ17T zP93vk2)p%%F3x%jHk24Ip~>3MaoDiyG_bZIyu)ELowZL--&C5aUgn{Vm6LO>*Kr$X zcAVmzyH)|_0Vyhu;J%2oQKMi{bgCxeb%ZJ{S*OL5>m&{cgcdrYf8A#~5O@2ifLCXJ zk2<|Y^;t*Nw2pG)7ON|j~J0YpzXDs$I$4xn|H3Api;N(1I^+49+sA6Gd zmW$ErLw}`LOHWm$Wlp2Z@th$?5H7LH#*ufT+Llg7@5D-|-llicS{5tY{!NsUqKgfr z<7--g+o`qbbZl@>+ldVgrCAoWrxtaF4C8Z5#YNkU4+x!QD9!1Lio(Xe8df3$59}C{ zVZrCr>De&VKF4;Pgs4>B;cl8#`&I>z39Q|%jB;orE2~Rdhp5FenyTr_Gv=fy=E|bB zhAxyh5@nJlJE0eLwz_i)+OakU8{T^ggfiD+p(AvVV>y8XJ$Ja`vQ+gMv`Ic~Z?7 zFeUp=lG4x}v<tX_IG*s-i$Ovj<7@_E26TW^5Nff8g z`qg{X{mpL@LI|^x2Nz5gL8Qz4%XiTI7pJx=N8P&%irGi^Fvd!F_s0UMdttFk@ip7Z zR`WMC_l(mK0lCnS)$VxTu#^T?^zVNe4=H6!BU%SpU5;A9>@v@WQK6ZTs9a?AiPWDBaXBl=e1b}|$?qL%r4WO=_OUoTx=iszokK zHYIM~^L>!{P-hN*k2!KX9(aXGL~Aqs8arV(uEu|*a}O(u_D}b}2@(cq2T@fgtQ?@6 zxbqUoCqu|*tIBJ3dZz9RURZR8;e%F%QTyQKY=Pw~Xh`Ddm85pj)b7^=d+euYJ<2*e zH7uCY%v=XfrV7Q3DLOm7nmyikQq*|L06xPLiymA2wV~j4sQU?>efY%euzz);VsxU~ zs-N;H6Zm>r8Lh^hk|RQvE_7t*ocLIv>Br(d>y;2&LyxL*!RjomK5EUc6gbBUOg95z%NTa25c9jtBr4jS>~@U z6!*!Ezj{df)iendL}RWBzq-{MbHx`5Pkl(@pM54kF-qm8ax1s=F&0*qUK1I=Us%WIaqa}5B&)mlvA@^wj z97HXB5UMm%L+2m(k?lF{+l0n|OCy@8YXKeD)D1`HvEyCiXa@91$(!^c<9L?)v9{na z4L2l3;LJ443ST0XS|`qIM8@1xoysKla?AQ9^oq$fTg1xGk;jOaWp31APY3DvlfBtG zvhMMI;%;-YoF?AjzOZOC?0d$sfcBDx73c+)UWzM+43-MJR^e0eDvjrDxrW>)EZrMn zJ6ao|NBJ%7b-$?s%l(!*HFKX*?EH__(R4^Y&2b;T;}a%xPwS^f?jgxev6c!x&aKutP%O+_g(Sxcqxs2^*HKi4BQWWfrht+;6K zVFf){BeviX#R^xDuV5T!jp(zlwR-4DxO%D|>jZ(qZ6yBVQyG#eS4SQf@D${f+4)tF z7@N&HmGLB#QD`m|P?MwRvz5o`B(YR5OIOM4kLjHHtzWs(O#UaVYt~qy$AMM%4qoV# zNBw{;XZ}NXY_Ys{k|m;zz0lHz&dAEGID9AqWWKg@*E z1Z4Nnye+uQYIIsp@dG(>KZ_PrRA<`b0m@7f_iysnN0u2>c}%$~em?(iA3gkY=aUH_ zpbEehjOPkrT~v$=QS6f>`~xJXJ~90$ss!nCi$(rU%YM0`-%zODWgjKFqZS|%xgI5T1~WOt(tzpf31LpBlE?HP)KmZa85?C zwOjME9_6lpgnEs$cj;bxiael^|xn1xmHb2Tk*1B6sOIynvC%)I+VU8q}iI!u3Yo4||r zdn=DIBMFOVKD3TEta@OtQu|H#-g~bPAxMpW>X67IZKVoV&<&N%&#qFQr#w|YWa;VXT~@+|;qd&>Rl`o-nGNSC+Z z*X|~)s`O_;)^qS+dFijRWZ1=);eL7lVDo;Gf*s43(WLJQp|~tnX4UfBg48rS%H&z@ zFmZ z#OO|}$AkSpu5B~!qE8%M)bevl5Ow@V;r=lvbW-DyfT{r~13GHty6nMixrx-&_TI96 z`nBLdu-D7h)IH*cV5S|5iSeL7Y{xy}i~*-6EZA^B#zmvmyX^e4jd;7rTbZX%~7z9(#zcL^;#sz(;aE-)nda@u|l@b zT|3X#YkOK`^VRmWFiGcco%?Pk+O^ttUn|+K{n@rVid@Y!qa~_r6z8EgXshj>>;jwO z$&IM+SEtX{&y9<#j~(0W-uITF)bL7YCyiEJO0V}5{M}^P?wOH{PE{=-f}Hz48U;xVJM@oBkf5X_tV#Cnt8vVvSw_%9iA%O7;?g?v zwnQj?56ze-$PN51>-KK>r2!G}ef?GH&Gr(e}U|N(^1N z{bh*TMceAj3Ip3y%MW;t_Ln(Hb%MKCx2l>7#*87(dk>?ea`70fYDVbH3aEEq?Y3s#Cvi6brtWOr6H2%VQhY57_v)W6@-`2{w*!sNJ!$)Yt5`NP?NY*F8cny|1SSZdvg5+%gMyJu=!ZcRJSl9ywumnF5$xwDYHUr+BRD8AZ3mckT(44 zJ;3DnI0UG0Gb>4wG6>Oi)o1uHo_@tfqE~yj>MnGY&BMd6 z%{rpE4$(|`avyw8DSSK70RE(QD=wG|{mt#_jlE0+T0@)|c}3Zkbn%X>vURT+Uty0O z=UdRes2svf5)Y{YA9A@bMG~bAlmtB;HpQ>iZcjo)b53%;T0Pe7o3PlWIuzDWTh+oQ zr<|M69#Z%OY9%tN6uh_JDJ+^uni`YMHkooOBG$=>?`QyAqCI#44VPrJ6j7uPg-4@w zLV0tFr>!=e>&;(H9P^@TqX2-irV}n;)$#lUqr=hs>5}pJhZu<+>DG1ScdglqhO)Ah zMYUdoX751fN? zbN|J^IDOAV*SAG!w%*a^PVBQ-3S3)Q5Y*{18I0#`J(&?aQtKQ?yRFJirTF*tD@B@}~e~XO1zK0;u#T4Bc=uSh2 zjaF02u*D|=v-alSHbqj7#Rkz`U9C;F`xsv}t*M3~Hf|H+kxLZ{)`0zojdhxaA3-^_ zQ!M?C@^kSSj_03LcRtQ*d>B|70~*Tu8FL&joms`Gua|!MA`mR)eYhv!%x62#83^ty zZF%2id`lFd5!TL){G{ge1duEobAm%8d}*&z-fpXU8Z|RD@R`#I z6f*uN2GAi*+8#_i664*`{mL&XuYuOGmrOD`ry1(2z;NyBjL@$3Sy+_yDINg!*58>= z-!6fkKlODK{kE%C#piS1-oi3+-aA;_zVtGv)?=jei*u!D%SOlZNQ(Qw=fOdFi=Q+P zRAtQgaZ6`L-sOk!zCx6mO(&|SEoiR2OXS+lCZaHJosV%pVz-Ox&V3lkJutF4`d+4N z2_6c|dH~zIsTn7#JWCxgj;o$_DEpL`w^FtHQ*Ub;RQof`>!*)DA4K-;NgoTN$(IYM zuGZe4zSI48ajXkYR9UJAF1voX_&3f2;hkTU;NgU%ReiiqgHHVFk@tH;rTSgt=q@Oc z=h-*xeN&7u>z4pa#%JGZrr(Lg?D8rH6~NyNa@&Mwt=E|KGegg=8Z$tnbH5rlVdg!9 zdt1S*lxus3uKOy{_ePZ>o~#CzfPK8%R`w|JQ$DPo{EbVNJz9$Iz*gRQ#LqP^H{vB~ z;Io6FPU=X$gRr)6gOkb;i}vFpMWVA)Kwy(>a-S!Cn#uIFMh0tI=TN6?-2>hO`Kgl$ zi^R6Blm2_e!ShPR;^v8Ms>%b8?h4e87Z(=wrxC2zr;P~aU8`Mtp{bw%^s*QI8Xg%G zi`QK1ki5FBl2+V3>10Ya`1Hwcl;XqluP9UqGdIrV2C-M~rTWDChAvsv z2J61IeNGH|IAA@se|BQ0bEmA%t4YlYRQb5@<_XTlV4^e-@5XmeIY3EMKK9`J9$vs> zV}+Ayv!V9Le4-QI+gTiaB?!>@REK{Q4j^Oa8{GxHS+kLz8~0zcH`xj{3$M7{35>5R zx_i>^F*Krkhi+~BgquLx7`BF5F8vWtH6y5rLiCx%xa_iyF z5xx)7>l`+~-NAs;Eq;KxJr|wxp-f5IR8MZG-R%wA1!C6Kj8F%q#l_<@B19gab zcAUJ#;b&1a3|Qo^xwjAiP8XY=AUqnq_uRHYCamdzgmomaAj}cry#&{QFiB@ zN!gvRRN2GTUI+hBeI362)CE=W*-ZWvg8@@LX9|lx@Z9Z=FK|yJy^7W!0lzZvPj z>-8XUabvkK`5W(y;nTj}@x*0#PO$&pcf8Iur#dp2OzlG`6N`+mi%Ui{WOO=5B%m_% zv)JdE!jt*Ia+=wa*DHj!X_4{1_b7?M=SfdA+Xr6uf2kyb|5V2e_XU}VJtt{a>&=&6 zSqx!Ga?r#-j@rpt6G-ieiDEmo8suG25IMS6=kc@mW{_CFrrrY!T9XIVGknoiLPqk+ z*S9d97g?UQYrA->HB>*GMEzPn>V9OteNN>p>~z=eH=np%QJlEaCEDsdFjDiiwCwrE z&D*8!t9RR{mxF(PeNz7Ov%*zM#Y#w;;~;}t(jJ=`-;;60Z0?Ry_& z9>*?tGY)R&d1L;-)#}yucuYbvTEH>GN7WZGc`x)6U6WsX%wDn(Nf+OF&R(!@@3);2 z&5r5Tyf-_$%fbFeNf_tHJuW7QY`{=r!ovIhCM7To+=KPREz(M;eO$1jO}l-&zB*tuicF`5Mau|M8fI}y}K6pxXk5A(N){|i@F~znm-ZV>woi9 z0|lC52A*$PI0gAIoT|EXo+V6=b+YewQr_vOzR;w#UnsWUfAh#N{EWeX>YYLTI_--u zuVkKyg=Y#}N`zeMKM7(J1ie%0F{%rqQ=^EOdA4jD8tyzLpvbK8gWYKE5$b1+%(^0#xbHbb4h+$Y zWlER0i(%P&t_r4Dahwg=>1LHN%Hvb!MafeB zKT8IO`Zsx zO>aVBH=o5Q-}2pkb~_^Jxd3l?;h>oGR^Unl*U!gBoy5}WCoiH1hsBM6_3D5salXOv zuC!j6qHI~QJo;N(ZL)aAi*onRy=~9zZ9fM$o3feK6nne=nbQ8o zaZYnFu3L6Q8e>~u{n9|xdNIOa%}&sA#m2upXSQ-_g+yPmN&2aCa-7TJnOXOnzg!#& z><1-`Q0ea;Z!kO6o6zV8b4HF&Q_M{`KWHlQ(U}x%GTSHyzI@uR`8ucs>>IhBb8h$b z(euDS??BOc8SQs251}aW)FNjO)D^2~JY4)abPcda7o-?AKGD zbrpL%*%I$g+OcJ7s>LX_ya%5rmwU`nYn7%4hA9TQx3y&PYJpPw7jS~+K@!)GfG@wNv0RGOWc`ir ze#%E=dGF=Q=qmr1xIeIDFI1+~KhdYX>ssm?ku9EItqyTPNd~r={KJH1r$Hv^V5W#N_eHysBm z`(Z|BzE+sJ_Abbb07-vS!w%hDakv&&!eylgjP%WlWkTihwZ#+K@EOEuL#LIImMpEU z>Jm zQ7iG>#M?!`Qa$matwzEmT~ITIy{m~E9r<9~VKx`jV+m4MsuJ__O>c~w9P=yrXU`7g zo2wC@M=s*J(K_KRdQDe`=V^&KZ-2jQ%e5y%e)+Yr2hfBg~AI6)KNslI}xJ zZX{Rb#o{-U((YeMn%fL@M`#1xs%{m!+w!Q-*&H$*y~eDJM<#yqA!)iB+3f)~WHjY_ z1{ppH>LvQZUj&uzYWYS!&xY5V-2T@7w|~|0nR_~2$#^Sf2lXpdx6uD+UPfxzbl_}} z=F)85yP8wM=aoy|w5DQ+I^+0{>P(z)zi(6%{RX>z^w}qjN0IQy3mf>r3+or0utTc_ zx#N6GSA7TdW;DM;ZNIBS9aY#WQ{7TLk9a|AdN7ssY6Ze?eaTse;`Qsa;NqR;zWbG$ zI+wH+Ry7C_5hE^}e`$%d>ms@TZCZcan!@=-yaCdlmkz+)JvQ!w+zy*Ra;C3%0iYC^ z)~=^CTbaOio%P{2vH^-<%$B&dm0S6MK!;>4poggPJ(Z|2A6tfU!pUF;^@CTFJJv!N zYSXOVX8XY)6lqw3U9aSImQ+nLA_)rlwSa~-a8fp4;uo@hSY&7Pl7e))SsP~)#jgyZ6T-g!Dh~bHl3bv?5vmf2Q+B+CO~wJ z-v-yUiguafj5|0??1ifC-l~LXRURE|?)W~I@^7NE%Ilw;1NeHoG3-g^c(l zeQy2}$Q%oI2OW%03uyEmtIOMGb@W9 zafT(zQdc&0B#SZTMwU<}c@$s2XO-((R3wOHOFKiVcC9ZSuXS;odLX{&iq_qV)>TD0 zIL}%N(&JKV0}VSKR-oR5Y`kWqc&-DD&-y;J;t;)ZzEwbH(^TS5KO2*#oK!a^Sm`RR zz6JMqbw;aS7z|W1>^nb!cbeNXb&Dk2fdz)FzL77Akp(hpnNF5Ce0R9`i0VSb?v*BN z5e=S!y%s`)a;qBcwEo_~zkoBf!T9I2kz~-Xg9BY&iieYcET3Kbr$i@|7+;OfOHbx^ zGaeu44)X#k2Zn=QWo}*7WzJ}Aq?>y^vc6&5KiQiO-s1RnzXBE>(q%&Top<2tdCr#w zjqi>>7N6NpQCi=AW&NKP(>-Bi70ceC}cD}0G4ELG+Q-boXhM|`?R;$+X zM+q|~cJ1EM&ZTW2>6*xchWFzuw)pdY0qw3H<9Le1l?=}7$?;Fkp{mc`wmdOjK%-?Z z1j2`h>3A1AWJ9!Dgcq>dk?W z9apQhkB8}Ll0H+D>jeZVrFRn!7#{9V^=0&t3--m3Lh}EJ|C6U+))|H*qnAr7NMW+? zwim8mx!!x}ly+zB`(C9OyhxSy;^V%5$i)+t$mc(9oW-(U{{5X|#b0nfue|AZI%A&L zmy>kVAum3fuLW92nd+PN)T_d>C-T?5w@X~+S<<*QOKE^nQhYP&1)n$L`Jh1+jK zWtx*_9llGvc|YhAK}m)g2wE!-xqO%I-FG)`yno|;n!B@ zX!=;^d&XuBGgyeL^Uqh*65$#Be0s9kAcp3PGOpe+c@UmE@$BTQ|2x+FF=vr+S&I;E z>)-6r0+Y$$jN@)rBct4dZKj*(+;d$V2Pgx(`e7S->)?(c2Tx8`W8|^kL`MNb4_Rcv zPNeFFyvXMkY+=R5lj2458kWz67fPw|{gcMAQL<(X23kZFY zs2#-#x|4F~)&}G=MkP6h5nO8Fak(WLoN(PPy5_eSa&XMrLAy|H+!nF5ShP7RV<}mf z7Gj%=HK4`}fXOV!Alw=))MY_iwFb3|W(KnjYaQ&3>qU~$Ed39}6$%lg&?O&&YDffy zsAA0;&FgWadfr%+hOo_;U^<;n<4HpjD8Un-5K;ODi4YM2iKs*-IVaGS0x?GZMUf+I z!XyPF5{x3jEXBMiXwjol8I`g%ywRG`YkJmLB7lTkOtOq95Q!+piir^7AfJSBqW)+G z+%kO>aDq%<7#j(q+ zOq@O4cb#j`J$mKwCIAu$KK4+!RvqjOxrTY@c~|bu@@A8YGp7UBp1HFOI5UqUIMQTH zRWlmboV>EJ15cD=!k{0IQvpY?6=b`T-(tYA6buXnxJCI1@W^h+i7RRC1{R3KU z2^TCa*kwk(Z9O&=JrJfv9zSk?U7MQrPtH`u`uyB2k5NNPj8PBSx{}^cUXaJc2VkFf z*)~-Tpc({aKPw$6xFSk}JUR2-6nh+IP^^Q>ZnELqCM^5ac*YJx4r6yy7R0Oi>*yOg znfiL&0fMa|!_P(^q?+*b+~B>EaK$-9an}`MD5cxe520dt%L0jZ!(O?4x`u$<(s8rd z+Y`XG!_TZK7}Ig=72w+Esv)FvMUk)9x$DuKW#n9BE{`rFz?eShvCW`130Xo=(jv%| zMf_YOj0JT#4be*)^IiF8gnJDMZkEl9i;FuHni`OtLi(!xd&UVE`+{)@e0}%O1<-+D zdzUv2L_MG^wg|7q1#pUw^sw`*MPdHGsaqxEIWF8;-qdZTl2ZK$~!otKlajx&imkw*n zgDHp|l05`9_SDYVc4oclMx0Ent|mh&ya}VIX&IU|L8yilx%b|@^vY-Hftw6nWQ4^b zK%0{~JP6pvFTP?AJY#9wh=9ORcU{jNt|8N^n@Xi-LfsdUO!E-y zSwXg&v^`beTfHBFtpUQR2R;2+0(+b8H&*Ybf0|)?X%z&0IqFlqSzeUcQ&e7<~)^E>RZk zIk6lYUBWb(XjVI`6oh{^yklt_bNh10kHpXueI1=8_^Q>icH7Jncj_ z76ZVEHPJ?zY~Y;wmqm=p?YvjH17xVqs<*-|T{{zzT$NBbCl|mP_uPaCA@uzi@uR%F z+ZR)(Cum3;PxUxtKTiLFsQ_?Wl!#_?MWn7Tz6#Qj7s)(5dlY;i;^73AoQ#Wdw z4SqwG2Y|g%BWwz*H)=9oC@Agfqmb61DW8V3r(~5=Tu0p(Yn59~5!d#Eg`2K@>%DvD zt~ff@%;U(ap`wP0p&%57Ni&!8=kHt7Aq51cnUNy~Std*w8w$t>$cV;>$sHSxz`N=@ z2nZOTL5D*Ksei8VEBg>%Idkn=@yOkt#QsZS{1;G%YZ_>Ei~(QhY@K=tN8h=epQIBC2LURQ3+%H|a~ z{!5yyQ3d7oMj_GQ{2ZW*msG2k?lN|rsdoE+pVqIGY%pZ9<44Zm@z{kQu%CT?{eQ~1 zLqF1I^YOkk@ou7hUyMm+9Hwj}o;wSTQ&={lNL^r(%u6T@Uj11%5z1$brsAa8C zuspY{KGD@9Ovcijn9%@%h*Wuq#K;lG22)N=ka+Fu&q#OKA&gx^!c#2>-kukOebPn0 zzCy^O`P&fcNYY$;^b!>56+CXf2SXfxCu22LUlX3EWE!U;29FCQ5=jTd5#kxQ?VgzD zv*Rw}ZYwgXPiV6=!ID*6J?Zy@Ydrl+dg`ko#hMW71JH7PR51b-lMpWI-vlp3`f7(6 zJk@Sxi7w)^S|IvK811jQeb>Q~j4)g}RaW}%gw|ou5Iz8-7Cw89Y9EQW9_ph&F7Vu5 zw=czx&zO~xmrUM1+7(272&lR}?8%kZ@6uAv@~yMuTRo!Znq~hVC5EHAv{L04-o--te>&vdQh#tr3^X<7hsc9rmkJTdZ&k4 ztf3@PdX!+kJvLV~B$$El6@^#NWJaxjOXa-Cbk<`MSx4P*Zt|7-g+t6^S~94KHdZB_Di3c06>J8Jm3bP(r?;?pO8 zNPIFNT2!|F%jRQke@EY}1bxN(^~U_^T>U?~j(N-)iR_*>)9x~FKK&si+4iq~mAJCkYN8tzrTH1!MxdmHU zt7^?jUfuSZBuV%dMyUOU?}PeK85c6YA_A!*iXVzc;;?BgH+hWWiMXipX&zT{UkT;O zxEMrPjMFcA`WZdU&%n~&f#wJqc*rFxt+tgE@ee|$Pr^(QmRqCbzJViBa6XS9WwuY!NHJd7D zz@LUb?hYCgR6@23nR@0igh9t(DILj&ihM46;G3n_mECn*lwaPEeDEqXcNP~breoY2xt(#m8G5kf_B0y%hzEJB zowcvMYdurA%HIj^NpvdiuXD)q6bQRYA%ZqNCS(=0iBEdo@_R}qRRKa+y%k0LcujFt zR5%yj6bCC{#k9N5p67vENSr0vfFzJlyg>vXHv9Gb_wG_Af=np}4t4j{=VGU#UvXA$ zDU^gs$%D9_qjU|RRj`$kTDEglJ)m#a=r`wCZ+0B*Yi_5(@x9y8py7j|HR z(m6J#g|O)2^K>f0e?#$^AQnCCx4LTSvF0J>eLK}z?J#=W?L)U)cTuJE7lhp{vovAu z!MAMK?c>qTllouMCL6V*#T&MZA)K)!gWz$q5^HF|wA{WbG4sp;HEt^YIjqJ)$E|i) zG^a=*C2Tu0lV^SG$?cq|*by&*BR8VHRka_o-9F%l{P(lO07xW*l}$kyevrVQ5Kc-N)CnCj zDM{|U%wDpX7?DP90H$}@-$RHGxHX_7JB&OkB}1|ksa>{S<|Oi&0`WDZWaJeBy5>xD64LX(jyj@h{G;3#^co`Dz@Er}xxsDdo-nTPR9l?u zO0BHut;}k7NSV9+7^;Cz=$aSsutcZ8NOV(G2+STBy>AN13vni(uzq}8_2s37)vYqn!z&{a-W!I~hqoJ!Gn<}U=X^OcL zxf;D7xb*5$HaImxbR_E4?%d&$3uxY{u}$f@ij^IqicggGG2KoE&s7Qa+RnUJLKj>q zbt_*jwmtU3Li0UFd4%i+W1SBKN=oZnHd4phk9m$o-UyXtk<#=o<^F&ro6olrnu2FY zaTW8df~1yI=Tp7QV6C{j2s$^ms+C9Y5g*Q~nvYTTQ#I5;Y*zwFKD~wmzYH^3`|Y2h zI|6DeZMwv-M)o~DU-5ZZ92ny5RbMX}E0`i5k@ zU)R;2jw@R^$ErWftzf%MyrGu77ukTlxsb2q)ph87wVuLB2gHy;2gC>fSD0cDp+nxw zXt3o{&dw2>zQ>`GPD~rZD{&qpUk=`;)J$vlb?ckKFFPVTuyh{j*=PV8_2b6)S413=Eu7wBXsoDu1RoL_cSeSXukL;A zj81d(NiGcie-Ebuohe++r^aJe2TZxvbSu5zWJ7YG%NFM5`RGHbH?N3{D^1?;*P1mA zCnjdth=svnvT6LYYB#sl3908I&)c1t_C2ZQx5(}q6EXM0?yr>0YiHN@?9bi%O zIM&yo+S^Wvdj_kRdSJS)t%t_AsEp#u4jpe>q`HaikQi=49g)xrodU9REI8lAQ$u7c zxM7tlhC^+p2}?qzgyE^zMozHWCWx(92WGd*ImNgNH@h~x4Xdvy$tKgwH72ZswMHf5 znp=|l8E2@d_0$VnHEEs@?Zw3SUx_4w2_S;AoMj@YNsZ~Qq}Ej`pKE@Pd((TIx~95W zo1bPX<*y)9F`I=}&5fqS>_VHpMphnN9rKm(i2ptKLQ`<7ND@2s$YNHB1q2J9v)K5L z;>!Vp@2l$zW@8@4%tkirR_a@8Cd8LacPn+|P2lZak|MTy6iR{VxV8QFcpm^slk(*I za<04S$byNnCc{M}k3JOZvI@8ueLxX+mKV7k)Yl4ap<-mNX#K(~Zm8{xZ?1=X-*~4s zE0T>o@RQMQqbj8B_ba8nz1Rs>tGGA{M8`)#s3d!QI zH;CG=UH8hjdgqSIp}EuEPZ+N9>~nf|WEvHlJ0IRx@U_(0DbvU(x1#0Go5*E~Cby%#Q_;@2))>AbIZbwVSg2Q=pA( z&c9h6$Q{_~`I_LgOMD$qso6I1*riBCeQSJtK=S#>*!MS_Huoy0u(tKo8djC~Fi(L# zB#;RNl0l4^%LziFB!Lz8udCUJvO#*e$+?p@KwVv7-c%_>J~~Zai|;F!ow;2}OpK8q zd+YD+pSs!!3%1VoRFUM{(dIR615;sH6ZcoAmuB&$x+yXzB`=tzxg)$ay90J13nvh# z!P1v%%2jCXBws_O$J=UrW8z5*JeRVck8jXFB*x(D-&4M~w1W@Z&5SQCP(YG2IAxDv zVr`{cK$1W@bY=}0rcb|oEHij7(7_g+irN)lJj={ny%*GeU|jV6dfmeMqwJfBv=(J> zRr%~j5`3n3V~JVaH&|#NK3UI)RZYPz)qDIZbMYVqwikobGH5?d-3V2|{0O?|#gu7N z;EPtFswAu97c%RO%3%rhj#*-lRZ5;?E6TIDFnG+xjI02#u<@t%2z*9zG}YYNyw$Y|ODiwhq${=iw5S zSo}9!pn}IW1XJ5J$*8;>+<2!!YfTA06))4%&51$gAfF!*;z%Td31zvqQV|DZ5)z+M zJbP#=#X=@0wlAJWwq%Oys)@f`RBLQlojgiIOSo&@%C83qpqaCv+ zY!t8|q|Qd;<-S`|d(++p-t#vD-5&5BYn7r&+S93^^W0}fv#Be|Es1G;D<;B{HjeAP z#W8lvb}_3y`C;AY@e2bxQC_m&ONw79n; z>W4BZ&bGGK?p*eyw4o*OlgHX+CZj7MFAb?0G!1#bk zfRbfh^MxUp#S23igqk)&kW7?2k-$=dzO8=`_V-S7zr$g9d_6`2R!D>>3?W z!z@xyRM6Vc9tOpm857lh=8s;dpruSI`$$*qs~M1jS?@Lul+pat%#ZT@M^h&Chk(z? zmO%s~R`2x}+YttgnJ5D|*Uy-J1E;?0HI_13C`1ksKBKPc`Av!hxkm0w@yn}aI^B6f zjO#6y=8TSr5FOrX&G3oyqYt!}9*w3|z^oWUWVH%ux?qd^ylE&;<_l($`*jL3)oK=b zVP>GMG88}WqsY+%;x8MA(%(DAPuCR=Uk{iQ{)>LSW@kr#)4yhLf+gUHvIYJdIZFh@ zzH5O;Dr5_{v5f5NquA0?cIN68Pjuk>-oiX`qVEscCy=8|N(0$cZJM|&UG@0cbB6F! z%Tywh+%74l@u+3CxwSfISqTSco_ag7EUClq3~wydVkAXijTg$I_QuG?S+=IOv17c# zFBfulHQ#CJl3~WSJJsUM#zJIML=wN9{_nNd&pq-IC#=)9X-ciXsLtE2?@gXWt82C@ zDwnC$Ex|v4n){0Nr=J*)utv%VRL7e%g$01(r3pcwx!RQ&)m=%l*pz*Jl7{v@e%FHN z?%z3{+B!jvA(l!AB`Cx_Q%}Q|>roGZN{=4y;?TPpCi{twAVdVC2D`qjBd;eW2WwVw z+^%;;bO@DGI(50iydjtXZnKjf#WB4%=8(PHL#{Xe0IY9Kx0E8PvUYZ1w%1Xh?*|=i z%ql=x9w3rQAl=0B9XAwK9KNsy(#5xu>0#bZsxq3wJ3Z;(O6=gKDcjNe+MJm*cV8Ub zZ!+s@`-UZ7cucnub*_{LV%p$a&ch$ql^tvzR{RNV>%q6r*9U9u-}P|^hM z^<)Ndtb97>gwX!4>0BHG4A()OQ7m!ZVg&D!emp1n5AL0R)gpC%~9t zFAJv_Q^mWmdQlj=KC7PkRrJAYYq2&flG+|fVnNp2c5s20+j+t+?p3klhIQmXLnIpq zEuDDwDG@@&&Zne%dnYaIUB()^<_%oC2Dl-er*Um8z4v;FAevoIgzk#NZSD%P9ul!| zJ3PBU_SV|EwshUbTs$sz%*bn1Syy$IH?|!!%t*6q5mlO!>z~ieb~l$S;ty==-Z`7` z)Z0)<22I{xCzp+`&UU*{QD(3sU=l%j%R_-?j40@djjVOW_3UhPbZQiHdb2Y81v#04 zahSOk7sFKRn^&T*oGgp(i<~xFzK4^V7~vJd^OcJ|MN6?|aMjA>d^dKYO4f($sajTe zy$_7_=Wnf`H2nQEY?Lj9I_tP)c%yC<-M!Ss`#7r6(eB*$XAURRR$wGH-giYP)9I53 z11*EuLM}3lZQoPKsC!PHd^$C5A6v?ozN0g1iMWY4{x0x=wKJZ|?Jb zU8%t$mRx-svD17rip9CtRw!v_*t^o0#L)OG^<-b|M_=E{{XKGdex;QuC@1nP}Z1Fnwc_*A+Am`wJ#*sc*@SHEI ztIy90aS*QdCM(`PAd`|&RPG{AVvlX1cIB*dU(yKhBoYn13)U)f^tBwC=O5x4M$O!O z>RoHobuPYDk=Ap1F;s0vV1}9BKGlX?yK-8(XyNok9C3rf+V63VtQ`#=Q85BB)+}+N z^He^=o%g_^sj((+V(NnlAcAp>v!!CyCYG6Uq{A8v@@l8;tvT%M&1f1JgoCSxRf=4x z>W6?lEjtn~Q^?qP(E035Sjy3%_R7(t9?Fjq3wXKA$W9{su8sN@#g1N%cCbFSpAMqZ zXfJiJMI7Tdiqh1(%<1ZV?Oo#ZwsXGp-&!htFU)kspLw1KJf#7UxsSei8ll&H<0luH zS0pSLOW9m~7gVI;o9VGT+}Q;XUAa`DbX;2^Y;{#}^Sbt4Uigwh2gCwQg}aW#0v%b| zNHNGgmmL;XaH|zIq1#X{oO@Mooo~661Uf;2x?i!NeD89TDodbQLq~JPd0P6HW3H($ zUDa0k$(}su9AID7_t+=Ir(VpQ?Jp|X2Odw_O1)ExZd0YtWenq3GPM^2L`MxBJF|oj zNdelaFSd~vx0Mep@P#vax`koRLPF_EcmLnt*SHRU1TaXqt2Q>t#9GZOU#wH z+pK@z_Kxbfyy>IBfu9-cR6@p=_#_~kfet^y4}`Y_uaWo@@dRvQPyl~6&+%c(GouHF z_%!YcdTr@dnh&T^SJN$v^;Z2g)F`;=alLYOV~!tv_a7|levFA6cv1;QK8e)IJu_X6 zxG}YRRtCj+%mO5KRAu0B6kLv-KHRn-A?-e0eW})}wlCSPk2v!C)zr1v+g_gP&F&cK z^)nB8L7@$P`>u|ko=r%tD$pa{$ii2Z`Q|Arc)jc;zgJS!NjWM~oENjFySLZz^Uibc z+v@^Ap^2JP5cFMDM@KrE)aS-y&+7Q=U zPWyVVn6B2MFEVDL|9wQC0zmkhQigux(*idb=P=>-9nr6nSh{QH)Xv9Zh}+M~iOU@K zZwwT9$7NE#Z>ncM4iJ;}q(F%2U4oBs)F`eq?aDaBaP(4}b3K;LN31@po;+d4-&I5o zVs`I0@^>g7*LQ2Gn*BB(h~bBJjf`za7j-X~W2$?E_*?MH@*hni?a0duA6r-U)`sfz z^%ZHJi#Blh3vdaP=&@J30tRomgIB$_>G&9^wC7qYpktbXnVJi8|Cw2eN5fYt7o|G$ zB32RKE9=cQ&91`=Crrxh;4}g``TAXiqIYZ+(qZloBHFJRd^e&hUXgD)5Nxjvi;hm> zno~^bJ$WWXo!q34s}6a16{AO$`=FZc{i;)d?IXOkke{>do$sZzK45^Z(mds4*{jZ5 zwKPqPk&fD*s3J;I{V&@7T;Wf|ogRjSIzk}Gv9?7Op3e(D2Hf=1mva`yDf_WQ(;0D)sD(1Ae`U=S|v zez#k=%{3yyrZWju)~9vzQNfze8@TytsPJ8(n{)vp6p<#0L9=9t|fi57%^9itPlGT^9P0u4Qhol zoi?kiW_aDCqyH60r?>aJ)<0bIiMpP5h*%zjoSH`x6Qq?f7UV)>AR=I*;ybuZ`CWz- zR}28hBO69#;l7^IDF%pLaH0|`+z*F0JFRhwBaeyphsTFN%-4RDsrKU3rN_edosR{u zo?A$DBF_g#I?Jdq@%N0t4GUYd0}S4=xw%g+aXNtaj)cqw4Ebh2o!7P6T&D(jy`GgE ziP$S160XgkF^K(mmx=uh+F92ECUI-28zL(OjwrspxLJP%u?z?r8ufKbXE={s@3@b>TK6`WRCk;2K0nX{ z)T1`54_Vtb#a!oG8>n6DmEs6T8%Om`WEYh-YG&xe8Cx)$k9Ftpkzd@|o3^Yo(BxDy zk9APaXxrDm@78&%hjT4?F^cx#%*97;Qh{7KVUJX@rp~4c{`yJr_lY3*j-6)h;LayF zZ1d&Qo4MGVr}i~Y&~$5a1MK85jI+;mUiL;qLuo$o^##ou4tCMn?mq~6HKOj}^sE=% zn>}T59zio0Z)+_GtJJP05_&eWTu9!rFjCZW)O4UY#LCF4}x4)v-Zgv zwF(>5hi9cYX&{%EVz*qsAhB)EshVH7v|n1DYM&8i>wCagNQ;#>we`d9WJi4+ii`rE z29Tv6Qe8@BkXa;oBG%7N$WyP5-)M(U;kN6lGlLnI*HHk_t=nqJ>~*Gwp#G3iX4c@u zr`ki1^y#(p2y7%VBs&s*vAtejiKAPro+ZK zep`OH)ya=&EBo(xtBIlbs9f^mHtVx$gWHoh@0Nq`Dv4G z|FF@etY^-ZRp*PwFv!n=C6(-DK4JB|&N-`M$_@>TW-#O|-|O={suR)^`tG=2>(9#- zTBp)27-s>8M9{*FLOd79x5FnkR?SQ(81#FOy_aJ(7)sP0u!ah|I6?Ja0}0hv zb9$h}Sk{<<(`$P9+jgi-e0)BlrE!d_#nQxz`eMrY*v{N!^2k2%C&$DR2t5_k0^TtR zQ{Qb&bmhgE+X{PT^S$0lxw<@OVs0l)m zX)V3(=MJzV8L~XrwC}1ndhdjL6q$fk)dN&tBgk%dZ0Zi*H=dLpbqFmg*JRc#)9FQ# z)o~7{dTX-WEY9Eo>Jln?)=|b+gzUMRS;u1!^9N+_6)Jd+Z` zwYL)xdCIVRUfJFes$v=1$G%$tRb|xM!-+fVyLSUJFHRM<`ni^#3MaB;mNQ_w44=wq z4<+%oo8o^LE&3Jvg0*j~UR6Lpz=?s<8>8#hcQ;{r|apfAK&nRKUMD!#Qrab z>YGT(PO(j_gG8(*G;TQNsNgRk%lE&}@ewkKcPlLw7f~~VpFB1He(c78{|tt22V_Xk zlSZj5ZUt4ZJ_Cv$4JX=aN(OXhEXu*p-W#Yg2|o|>VEjbY>F1t0H|CY|-#vQQ8=VBf zRK-;WxZs$&Tu6#E%**dzKJ&gOxUN+>xZ-^JZ)a~G7odqK(FCF;291*qz71VebWsX! z4=6g{farbCM%kBh+2BH+r5|?sRcTti!X$^PY4uilU$|8@N$d_d37s}9T?3n!nM88L zkBB1i1vn%s>UFcz(2T(Y#kb8*?f##e%k5nWonm4-CjoX#cUuI&&G=VBd<>#=FabP> zk=E6hUlMjp5ptwrQx=lA+wm7~>{*w(=~Bzu@{KV5^|#&GddJBR zrHHTx#sLHnO+C_+;;GS+`UQ1}7e%VN*OHn~QO#BrWCuXo`t=2xxmFwWl0DhY507@9 zCE^X1+Psa+DuS0cgB|t-iZY@#LDvHJUuOlkwY#H*TIS_v$H&Cmd(=RFenKhfXQt+& zsxvlCP^FAoG^cUwOe$SC%PcXo5!Nmn*fm{+v5Yx>)|#E2-5#)P>LNTG`^Hc(6uXbD z;f`@tWJCL8JX6w=UJIoTxYwI2%w@W7>svzRFJmv0r#UM zM(}plH%_%><;1|Dbpp>^WnM8B@2x7GF~WxjW<_Jl&d2w|ySgJr)a@mkb85^L zAxMLdC$AtcSp5U}i#!K@OwJgJ+MExVdB;$kzkAQtf2QiWv0lx6CO(eGOzWARH8~p+ z{`4@okI;?kRc8HbY57#DAmwqI@8ulZ&!>;b-=aQCIQpx`(O$@gbBOOaJV;uVN3yw(SOpG1B@kZ{*6Mp6>5QWfMR z&Gl&ciFKoR@$!0ymF8F|JkF3pz3K-IHib=07-lxY-{3bX2-}K&JAIK;Qf8n$TtFEU z(Gub`#$N83p1HQKPq%BsmT#PE&F>`kx^emf997;qDyt^PnQZRJkW<_nl1M=NJ;Qt1 zeWOp(ftF&u?A`2w2f;lP%e;1+uCalmW#+a`4(2pqgTaH-hG{IHpS6PtDR(BM^bAx@ z)@aRI)GqTgF(H-Tpb(>Z% zs{*^~=pP)}msv9)-onbe-G2LM*h~j)1J6D zs$du-LJHWM)r4P6^NDD|i=jr&5~HHyw%1)k*WVm~q1LI0A-24Q*S5P|{@w4Fj556F zhhgV;W$me{{a4WZ^eb#hcztl9vsTWg5W6UK0?jPxxkFLyH6Xuh>}$<5tGE@0on=&@ zPm&j`F3#FHZ>Lt>h6C5>U#4(g!t{Lo)jdxN-xhP=_znLU1{490#qYv5=-M(&5p{GR z|9mg|^n-ES|8>n**sOm7C_5~n((l&&R1UUxBg^FpN`t3M$KpvKli+0;7&l9eQ#-0R zyomGaV%Kcfxv&j&W;Q&SoyM{>g;Q+&UcAWa$sJM_AcF)%C(#Ph&5FCO*O7&5(`=ju z9vzI?@ElHc^cmaXg4-m>S=u@(g~V@HRPz&&r(4Z^CONDuR|{!jN#ymanD`in!wvP! zy`N^>`K$B|$h{83vulN(Zu2(wrr8L*ctEp;$F8nREuK(@tm@0?&rR1up4iE`jp*W@ z&4ueH!1$7UKqQ|NG_Q?2+pP%c7~(N^B=BgbOKw(8!|A#0lQku7%zM~mQx85ESE1!3 zBMfXtt+#2}r1@k!;czPQOq)vYCVX1%q0^!ChVkv`st&yV6UJ3GYtqmy0lcS%DjDHE z;w+@IccpbwjOlWs@Z4Za)NU&wV&1orN}8_bPy&O7jdNKQ#MY>1);rUc9L~1v?Q1m+ zJ;aNODt`B7Vu2v2zOFjSA3vc43Z<$v%R}KL9}2eHXioyvX-3Z67~ML#+QV{+l%rd% zuolQpR%DM0#Fq`rIe5E*;0qT+bYkJO`93kmNS$?s8^piAyasG%*jc2sZnwlhatZMs zBD!WA$-B#uRdb0&FAwO64zZNX$Bm^P!~L-{f22TPh-cQx_wn@S6R?yS@IZ|>xj&kr z9PKSbOh~yVWaIi4F-+k9W0)bDZtuI0f2&MbKA^cEy%VvO*aDoT&3SJ0WfHq%pT7C$ z?)NF3b6k;`Ga_JM1cC>J$Q!EEDOmRTrQzrm1VGL2fT$=iw%Zc4!@xMD36{h~$WEWb%C5oKoy|_o zIoDHO<>z{BTDm0gNc8j`*TD&F>zAUt64Bs;NVZMSA~*$OQnOLI_DiPc4<6#5TL{Ct zCGhUqW(wR4Vm6(@T=tcM++V%An-K4<&vwx5oU?8eRR@$d@<@A8$}0MKVBEZ_LM-P; zaO$?Bh&cmaQF#OdWUE)JVfB>e7n`I`E3m?!)j7w zsr8Demn{NBJ%|&2Ldv^k#XjnJF1S>7UEFMfK{nFy-2`^&MfW!~M9xH+7`R~sgQb|e ztZt)2K(zO|+{caTI2U>hizTyWTN>)5-b0bVwjor+<7#V;xIIk~)P(DYdNba)$h3wp zXB}d;bWoyAlbq?N)|S&g5kJ27Dr!typAq=S}IsGv5HJFxe-MAyUrER=nh|3*mn*^+{;> z^RJUNmvAqqZ6paLZK|G)@Tu31dxnROz-9~~mK4NvEC}17ocDei!Y#49;ol(1cWDNJ z^w*W$QikgfbCdDg8Mm@dlw3xed$Li_FXmdUq?E>fgp;V8Y(*# zV4=Y*uY>J$VJY<=IQg_QX9W~KJ`F^&%B{S4sGVrc9)s-5 z#TC0w+MF~_6!79j2Z7T)S6Y0$W*{5JnIE;OC`S1DPe(#GQl!R#nhVc^_NdwF-`VRcpwR6K*>i$2x$IfLleL)F~ zt`pL-BfN5u+fMFQ*|B?1ajvvXDbGIaj+x^Tj_yomdoc~_f>;S<#_)^nbtUFC<@JQP z^Tafjgv`hHz07%B7G{pkVt`R7GR$`6(eEZEyq9lF7oBsX+3D&On z=Seh1r&e=gc5N(7=Hc>S0xMx>jjhn(E z>Cb0HfV%Y|Io6{;w$r$U(mjHV33K>ThckkZ7l?BYJ1AwAyW2o_tf)pO1Kt190c8iIniRO{hd#9 z&#oi89#N>qZk^=SZ1{Z2?dL1C7LbDoG~J! zLK#NO=#AOQ)m-DyKo>4iYAK+&YuJqi%5+LwchMh`n@*&_+KKsSxX2Xg{hRkYT(Xb<&yF5KLpkcXF%^>_=JSiX7WFz=7_!cb7S? zo@U(Qh@7!CVj^$7sv-Lg^mkRlXlz%&pa7x477jf8ba?HgGN~m+)YT~`?-kE?cmkVEGsNtDoGNb$F!r(dhHdgF- zT^X)zv^G5EGalTkb*yg2J-OS-FDkMj_zf8h*Wn^Ak^RrXUzzip&ia`jfxN*{>kiFS zXYkE8bf}@c&{1b%Z*)Q54|chcfmP~~vTa*av3?#HMsZTtOr9ZYwdY|IkCm0$X2eb- zeM;qpUE7^*Fm&@E3o~OU)i#!ez1PfMmtf@gW=|YAa4zmMPxl%lmBCS6y+z;C%0nUxDX6 zY|)Pr4tvPB$&Hw)sLN_hg@(zFLe6(M7ijt-nJw*ekxl+Hq2qNqh=y5;E-k>&(Y^f4jw4NEz9=>U7C;& zUG*N-{SUd5xt|D4{$BUi7sQmqu(T&~F^WoJGon?f8HK63BJT3l!hUi4ogM>7c>=mI zG`l5!Z`&D>Mq4*wt=h^Eb=|^|27=GFepdMk)8Od2?@wecAaM_S)9oV_C+SUX^8FXU zqiTkip+B(^^$EH43#b;&{8r}F5oB;D!~^5tNJ1^%vS#hZzN~`u_D_ek7$m(ms!NUI z)G@?u^h(N%$A-HB7y&}18lW>a@!Amfar6yaN!lcsMzR^jpAR*=VP@1{I&|61W;XtK zNtJg@gGROkdAlM(cWK7X>(q@zU|s<&kgT=4W2fL*EYdrgr(SwNn{J}X;qYU?i`nYr zb=X@XnlhZ=&Y_E5wd89o&Ou6(9b>gbmfVC78Hw^wYen|V8Gu}=<4bw-eT?}pE} z!XGF2d(ztJvsp#~;=feT(Z93tG#Q3J&GB!7ccRExqI`Tw1o(myUl2(k zf(iKj5c0xKb#<-a(@wvLI3gfrJMPC(hU_bW>{*w)v~GW%xy76;UOpF-?>wQ8R#mv@ z<}9RG_hU*!ChrK86q+4lu#(i-@9hK}{*%NK1?zY-u>Kogp?-dTeScPRXq7)K69UDO z=9pAX1ak(wWrY>7$l|BYZ&^_evoYtupAbiZ2Xav)l-~*Ncz#nck!a>x0D@#)z^$yV zqdn50j^`&dMdX~^X>7_OBVSZrMoQC)zFyBxe9HCyg8U$@V7je=-RfRKJAN9bSL=1# zHof3C6(U~wo6=h1P^v!%vG|HCVxy7TT#hzDB;S|17-&-?GZJi)=@tx}_8t;vVIGRB z#B#3lnx6#wGpFcl5^mUcSxohrJVRJ_I3(js`Qka{R-)q9PW8BreKC>26k}e3w7}k~ z1KE(qCZ;!A>zkBLYzP^PbUwEf%b(EJw$rj4by?)O~TnvjPm?G2>u9b+#{s#BInBI%=f@T&!DpEfi@V#!W5J7d^E$V!MD^{8*LtwA{T|gZW#ZgK$x)9YRfs$lh%#BI zS|yXKAXtXBCocTo=;wkTyE2$i{}+bm%f9q|vb@E(M`%DAMJcRVIN>{d%>Zd4$SL;? zn`GO7vu>SZAEGOFCcNNL1d~YuHbXY@xmn2T(w(-ti~MgYgY8||4%pmk5cr|SWq%mL zB=5c-JudNo4`;O@7k3wYgtMGk3hdOk!xS>7tttbubR;`KsdVPIGN+D7``bwp3QIm5 zJ)LQJ=)cW5q$2SNc{8{7Z#9E2b-<8bZD3tMyuhC9?^gFi*Yo+>JUei{8t$5%Y_TY2%3E=a@Mfu`8<5yryU{hY z0(D4Nw;#Mo^x;!|mdMW|vv-R;)8TXg#U>kCQKD!rczD{u83Ho%6W)$^R(o3xz0v}s zt(ryWieZr?+Q#0F-e(!_2F7emi7?{L9k;8c7Vp-s%1!X6A?DERk)#P?tySRpRJHd< zO@=@f+X6)KrKwm@+nCvvMXSy%V)FtrPF}Skk$Da?Q_ScF+Lw_Cf=CC)#_ZgSzppWo z8%hNG)8pssZtHg(cVl7GnbZ;+0yAWC%#to7-(9}A&3V(jHC|jXI2!~Srl8B7wYPBv z5XBkJ_vhgLNQv*A#(LN;kc)Ve@GaJfA>D}t9})>ZBmty>C_pH{2yZ+V@|l>Gp8l6Y z5waCVWd6YBx9W3u!!~h}%R>3Qx--buk+tetH;>+LbWrkyf_)ikl9#I4g3s^3<2w6w57LHWmC_@-J6S&YoFC30YXqFtT&4FlX9lUO3n}Ibp#g$ZZ*t zrmik3;xF2kbmEz$&iRzVz2ZPVC&UxxRx-TDgZEa1w^lA&VKA@Y52Z`bteEgdw_2^* zF-$?RIH11zh?%xSG3#SAt+hNlJT=?ZRo%+Rz4uGR&n$Dxq~2xpE}XFaG*l##JbF`f zv!d#bZ%0UcQXyN?q!1zFc1j%zRUIl!&cLb zIXDd0rqH=ic^-)x=3A_!GYJNx`Rk&{QJpV&6)L(M%T5@{*PD7?P-e!jPwP|AWW+?D z)b77q;I083lEc2quP`7^z2gWleW2Z!LGa7aJ}81o8d3OwNg#p&GD_K0>sJMIGAdec zE=%pD&MP01c-gNB2ceGHoUU>29VmHHrbsChBVFHRHdEvwRRu7NgG~DF z{X4q#a!*F5dGC4Yc3Ztszk7827$U9|V)Kwtp5+vKlt$;5c4tJmA8erzySnQaC{->d z*c?0*MeoQ_H7rWrTBfl`j5T9RdT1vC`l37Ft5kIJ>%YpXNsllU_*d)V=idjFElT$9 zH9&%w)Skt@gVDj=NLy<)%9tOk7qilyXOH1<3A^N7X8iO$!rbN95g^hn(gdiuMgpR;$iR7$CYsn&%dkJsbjE2d4ZwNO+m+&3_(berd%{d{z#AV7o*pnZD1WtzS9aqBm$e!Tb_ zr8iyR65E&?#(f!bV~-zvn)Qm zt%CCg(G20*)C{}7859=jbe=PI>TQ9^eH&?FEKi4A_A@)7zix>%rn4rNE6 z@mn&{8JKRXcZPWDNPe#)^oI|Uzve=r($-^bJmWXc|=Ll4E zcj~+2Ql9Eq;~ay#qcmZv9;t=YXJPx$*@`}~UW4zx7-H%M57xFmOx^y+=+s4FyY@{B zoN+ffxGXr!b0pEc<8uaWXd5%jq*W{3S3$SVq1Asr_%dVTTGM^kl!f_A6s?N=ow%|7 zH&&U5)zz0GI&lk7W>e+9+##ud2&Uo3hUIa$MdcMSt)K`lr zPeO)>VYgV)vlZ&qN%w;;%Nx(CJB{mivRsKz<(e=LRo`576+Kroec02)XkP0g^I)dE zRTp_heGK*GecvVAN5df4!+rjIFmksN_6$_^CcgPaJ}M#{JJ(_1?sB8=J`y!q%SpD< zk=YSNP|!$gshN%IgzHYTYV53r-u8>Q!J@sHHtEk2fgW!{>1-Eh-rH`82gCviAeLaj zf(SxPfK4EXkmsJh@41#LT-Vjh9qfQ>W7(b3P3(GWEim@AQ|_>Yy}HZ{(^ES48j}ka z18O%S@?^fYBVEdN^VtA;s&<`cM&DwaJG*$r3cDLGYoZicS}r1Ad@8F|0;Tn@AnZ0^ zP4%vyh^Gcs6Au9C?HyN|>&Da*d_|C^c}$sNwx-1QNZIbNeRVWK)r#>>Yi_Lt;3BX| z(V|ic-OzWWZuP9LhHIuX`{CN7EZSTYM}sPEM94b|KSzcKrGMIysiD zc`mWCVXVmxg=* zZB4+xYK%u13TuI$59mRb+9JE4z6nG?gkB5|Yh!iHXltyQknLFK0-M0~49f;?r&#;4 zxaUD}*E?YMgCzKq;!RIRZCkT@b*Wh@un6fERO@VhrK5gAuugPR=UcD6YtH3-Y- z?TD1V;JX}rU46F}%bC2J=ThW+o#jPD!olIgR}6Y0h(;= zT=lX_eD6zS$=f3dikjG{8AYHQv6QXbG_H9^2TN*edKATC*U6sx6x6y>UF#Y9$6}86 ze|F?P87kGSb;UVE0m*qPcdtPfClS$|?;mTKBcLU7RH1Zj%ubT=sW}q&7OmlKD0K#( zT|D;@X5@MQkSQC$PBxynu)^N&PmA*OXaU#5PqmN$xy`!mliigv^PSOJlKTji^ zbZ)EDyLez-+Kfz&G)m0I7KF|=zxscB!tbe%+CJft-j&r_&2Vhxwe^P0Wo+#!Sjt>3P{%CAD^YzCed+`dK_r4mBoaU;-1=x_X2a1> zgqc3iL}XIFyL#a+u60H^9Clmx3JQ#5Ih&ORFT+6-(i|bc&;k%`=F(!oYxp@z> zg!4A~CFGrq@X-rNsv2BSwXK4#Zu!d1c-&j4m)&PXN{TAx-dcHP?-X=&zUZNuC&KLe zYi;bRTcWql&16FO?CNB0h_vUXI}BFLJBE~AFLr~|Y?33=hQ!Cn`0Xt6odoz2d^+;C zMYc1RX86N*&_lSO{;YRMI0YwARCv zgc4{)!cG@OgO%76?7_$w9>`pJpKFwp1Vn% z#@BU#?Q1?H?->XU@F&2K2m}f&2vXBGj(1qZON+KI{qOTQ;N2GHaJSGc_Z5ZvBf+b4 zX4peBX-iX6My|`2&D5hu zWAHGvJQec;^PV`e?f&!Gk>Am6yiOm>={EN8R*2lu?bI3faJo9$r0j6j7O3p(9_*-C zqv)2AI9_Jb#xcNTA9^=7PAXMC5PT)euO+p#*N!ics30uanAVMJ6VID;GX(R~K5MB` zX7v{oYD>UPq#+V@Fp3gug|n89q=w^3>gbF*Fl^P(PNH4nv4y-_sUA1mBHwMf6R!x1 z)*+!OUqL@Q*cNb8I0`G*wlsrK+_RBc*?EM9qNg#%`p0~oPai*e&FU|U#fP=Y%Jz_| z8H>L=`Q7*L*Efg^Op{3z8I%TWQev?LX@328*S~&s-vvG)5#c>*1gj5nTM=i(f)9x# z_=<=p#E?&qi2(Tf#8gX~+C8@=)CJkvi*O%1J`XqCbK5P+Gv7k{)lL-ByD1ASSYxVl zIK*pcE8xPaB#00dy6C&Hx;q1x>d$-E8u&ssEb$ca-^1-1OvTvS>wK3c9oAt&r$%G;3{$IDClP)J4@5nM+#=53-oxM{ zIjx?p$I6D++^hrPK@tVPk&it2uphfG%Lz+i@vAd)F=u5eej zNM`GD!;9;`O4__!IP`1aEN5N}%gVPnr&qz$_I1G0_?0J%8RDT z3B5$sf0`hFW3-kfrPa2fX}^SjbkgsSenoM(g;y;1QpeHltWP@?B9tksc&BQ%(soEg z!(1i8W0myd@3iK1)X-50$3Jdn<6GQjCWTPCxs-;HSh#TN#${IsXTETRzlwT+CP-8w ztAk9=*)L3M19r~L#`-Bu7o>DOk#UA5R@@#!3l_q9Cl}&W=4Evkm8` zlq;X)vwM*=vB<6ymNL!afy*wTcc|FJ)JhCb8EMFjMp4Tf}dsq%*t}*%QUn_!lrvV!bH5w@L?+RIf+J;^=bDW-WQVfNf0BA z)Iqbgq#s_Th*&ywL4h4*&s(8`C{vggQw0Qbz?!_+pCeXtZYs-@v@dZo@4r|lDuEkrKwGrW!hdWm7*zLW6D*8lp+RO08Q5c{*tEK(-`SfWsPq;Pj>F)|bn=SI& z4g(D(+QFGUYY-BXVw0ag-#2K_mhXwo|(}I`Q6e2bH%v%Rcvg@o@E7H8h^gHa^OoCc?hf zXm(2pl5Sc)`KPRb|@x(|)R%@(b%Nm>CS9Pe0%h`r1Bs?EhTb*+Z;oh>RZDcX!L#<~UpyXGKb=_asCPXCYbhrVG&o{CfXFA)m z>aD4gC832|lf>G; zM6nNQxCdL(A^JjyJ^fRPFBGTdi{hix#3N)>NX8i5U{w9&1BR zLk5jg{qN_22`^`RaoSwtMKoO93HcZl6uadJG+gFIWRQ)N-);8oE`z7R&?LJr*i_COi0B%R5xychvkp z1Uhkfx(bvNSJ#h6<1J5S_hvg>7pSb^x#Ml24bNn=J<_dlj|H;uO&qoy#gVOKK|ZD{ zVu`btW1bm>0oXXc4*tkJ5Ea?GKGl${I69-EVH}xR9+x)MSj)y(oNyf|w`JNf3(FG5 zw^57pFr}V?&2hQkdoG*u7AGug?349BqT|tVDdaF+gK)Fqm%UB|xLK|a{AqBK=*evi z#rpDY@dxENW?1wlLh*`Vx{CMIBN$>ny2;n#zK)hEwjy7k&U}7!Qv;}Vg;QYD9(=u% z#pZ)4X&qXf_9lJl1OiF%_3JX$iF+n3!5b_^>qdvDxDR!ZH^I+Da%re9-Be~aK4NT2 z6g(cA^Ra&{q-L?80Q_``Xrd8>$BH zl!sx6U!S&ik+>q9t*Oy}zWw@V?YJi*gNZ${l|0p%nDj^v-m-I@8pTTPVeNRsu3JjA zH&*BN4sOIa{x%`WZj^L)zl48&UWzc$7VyqLJ@@1nmTQ3JHTa(*Zg3R>>hKd&KPP8E z(YDIfo8#WH4o_4jP$#Z*)6!juCE5~k(JSMw-nS(Np-V0acmS{P;9jr`A*?%C7n51 zp|drgyJW0-Yf&`#k#W=fdG@f>p}pK=_WI)-5i^m+=5KTB^xfr5Cc!<6gY|`os&$Hb5bB##+KbjuGR%j#ktQ4a~GkycxuM!xG_?1~2-TC@ z%z6E{meDOoql~2qdT%|KKpL6dKTB%d?e;z*LfC8)S4gTxZzVW#B=?3?r^j5H-QlK% z%?3@!C_xP%`a7nZv^UKY7K~Nyp|_l~5cBk|j`V0LM%6aOVQvX&GU7q7hz0r;nVHJR z{%@-8fRep1{PE*|!o7?^N?{V|tGVbqWb`Y63_|xu(LCT*} zfRB;WA7-rVrI%~lp>-IV2;R&-=Bd@A+^t8zx-oZH2qO5&x-;*(eimJ9=f9_`#om#m z3rCX7bI97;9P;}^VmJ}q?4f;wq`PCeiu_pl75?+OD407&r!f=Fltn2<>bBO*yck^mS?iv*GaK_roc zMjt)>^?A}(dT~2i-QpW7oFt1X%YbW`BlQ3e#TDIcs1*aj!^vcZ) z!+j%c?dynE&g_n*-5beE5aZhSu_3(&I;$IkbrFDZyCCXynI$dC(_bvjx1GJyGgfiE zp-JX#W2$K-@m>Pn=+KpMlxAsO&N@c5h6@8Aq>$X zXeJbxqEJ&Mn1LfC(jkmQrbaSKB$-i?M95&7BO)ZqNlFM2i7bF5ij5%#LrBn?Oeq*B zU_~=Rgk)ySqactw`s=R4P`Lcu-`fuevIM9@~+;Sk_0h5D{~gr zTiL{B6zf>4&g?}BeL;8GYF}8f1-MkwX1+OE2<_c(uO>~-i<#3+91xMaodxhDo7i20 z3eN6gW+E!`)g^Y>cCMpS7DQC$sWVco?BR$umbgyxvYV-NpfpV;&cqEF$trE&hN-J# z9o5ZKwk(ZseP>o0S%iLp9%Vl($uw ztl4_T?CTDWL?83_-N$*pFO9QRF~6VE_C9TF5U=+|u&qvFo86~lQ1doK{Xu{z%CMf-2)$9!IZJ!suOY7>~ zy^^-Qc?6wT^}&%G7sp^Gq=urMY|+KQ?*R4cjm?d4#&5eK6nd`* zUO8nlPk|&~sXbcUsY)IS#P2LJTW(LRR(Dr-V8icK0X^5tdgG1qhBD|od08>MT~{Z0 z_BuxEyK4CS#8l_E~%f?$ zC>6UeKCLtC2fDgQ^T;kMLCC?27_$;A5J)~J#1X|irK(aM2zX6zvc53g=bulUI!U%= z%e#S5IoD5Wd4m=No>_gkE2;LWcvdF4i=8EvU7P4x!p3j8+UK0z7tCiGsJ;9Q3mcg+ zw=ml5IdFg)kdZB>;6wsIAw8pVYODPlEGKW@RPAU$um>E>!}P=c=iNEFa-`#9=Fa~3 zM&OG|b?knLe4e~_%u$+Ig7Q-Q>SY*49FgHYnOb(YMbWoHJyQ19Z1@Vtt_QMH;b#tY zu&~le&`u*FcQSW%$Bat42K36iHbg((DFF`hO)JvZ?kAS0Z4kS}Yg}0T%kej~9h|LS5TkPrX zyTLazS$#2#o4(xfAdpXwxy89WYp)YSIF*4)o-PMtCTYp(42r^s^V9W+`ylq_OEWIeBfHt^AZ8pkS)ENlP_chf_y8`xjl*@p$6?2OVc#q>KGAscbI6;F z51To*P^Xg)v+SsiIOR)2x{4F^-m^E<)NP?X(?8PiMf1(|hsDDLgIG} zIBSSwOwFy~FdN-%E{CPvbIHiOa3aR< z3^wu_&K&C%4mDV|20Be#ah;ux&0IzC!90D3)aE)~qTy|=#;>+92A_kz!}DhQY-!UI z&1hAF;6Xks9af7KMOr>~GoXpt^Y?)JIBhuI_HLD~w&PUJ#_-sC0`mt@h3buJXy<#I zE+;jFNL`PV5+dz8X?KF$<(%MH=NCJQ5hJ~yid$;YVM z3pZWNE2-GIK*w{NJ-8~Xv>yRMP6*A1WeDDjf8P#^i$r!R`nhz9sRu(D-KI&3xttfe zk5|bJLuWWFg}wfAb~+#D^iHG4=YORG5Y8t=vxwR^jLm_b+)wLaocQg$CUC&(zT!F> z%qD3lU}Gs6+@M5To zO>R|sxO)+TX+{~@4OdTd)YHwRK#N(f`&O~2PSF7S8`^F$#U^FYA0-TZ!wMSUntev;5314BGu8glBYZ2 zmi+ru62SXO0PRg|2=UChvRgJDQpe%w5qXrj-@0F~5MI=ppMA&gBnk89jv;Y3A6#0S zSOVBvkVnVqbImFXP|Fb9Iu$6rj43Y6=zS+_o_Z&?mEiD>GNYx*bCGEdo>b_E7^#~ zW(u9cx{A)|hKA^-5?fhzD7sXTHmE_Zn@ydoNH>#xHPhN^5o`~x>YiK7nmKjqzS)i)W}AsL z(>ru7TN5$y$ZoL@aMR+|DCHD9`0o_YpXey}+bxUCwz>TB zK#ELENVCs>eD&(}*FSgX?_C+G962}?Ks$^c<>y26yv80cS;rP{t`^N%GIh)|LQ4xZ zQqfcr*;|Otv&|LN^V!b-DZWC8tCFzHxfB#LC!K1`NdCJ|YH{+@Ht3LYuJB$5UYP)o z)u*VuRR)&4Z>d-AEQTxt0f8xJ>=aUbmomo`$ z!QnPCc1T;hg76#7A!&_j+HQSFt5APE0HgR42mwGFDo$eTR?BiKSPHXnxX@L-waHQss9znrTNR$J zjp{v%7*Ysn$_AIAq$}Vd(beV%#gv7J*fI1V_bLY6SSa7ny5@TfZ1d1#%TJiwwqB7e zQj)Zj>wfXLT}~iplZ7`L_%WQcLt2%DjG(hjh(P&n`PMjQE_F#IxOKk_BojttMGPTM zvEXwn!(V!`Ct;rtQ)fMSMFunGtan@5yO`SzO_?*{J|o10Y=xLcMbNy8tEpgAP9IwO zehEJSN-{NE-_+E*KT8h8prU(~j2HG157tBVNoR?4RJ)J0HXt=y<*!h`zWaN+(6WS> zhv{rk{dtNQx1K`Ikai@8D~COCdshMhOJHJoe@{}jiX(6sLP*va~IO;?jFSb=p@7EYp8ZbIKrICohQWH2-EHK zx_vt8wLniC5w&bYs9~SKcOAi5o4Lc$w$QCs5^|~L@nd0!rLMLz#HB2eoV1Te&wwNy z5PgxIwH4R-`MyMNcO%t8I%?d^o3+7ev7|dHiOtnHI-HxJL}^6S?5sB{B-LN>O>|>I ze{O@p;Ph|O`DOk|c7ILF%||)Zeh`m{%JLZB+YzrSjLfrYJYJh!k9*pE>FWuzpE*wZ z-oQ*n8@n`XMk8XgK3>PXxJc7%MTahTv$8Mutna^^yL{!@lo1zxx~`BBs+o$Jir2S1 z_1C)1`Rkn0R~j|14tne7pE~#Jb<5Y+^Uk^F-*=#pA(Kf2hDl6J7@`bK2i1V|IGJ;9 zC#o@!lNnPv zdU%(Cc=A@eAe@28`Exxye`trr;5 zi;r?O#%qNQ%+4Pv6A-gW>3(UB*pn_SHemA_O~=kuIf$v7c&fL&1QnB`Ug0JURwr_> z9lXJ-hRimwV<_?!NYdyYj&t8Yv(!UcB=>Ax+&b=u>SCvkP&TAAtU|g9cVjSbZ8e#a zUvImw`RtZ^Vu2B_c?!r6C0ffdd4y#oTq%Rbca>nA8rFB-K-7_e|)N(DfU;RKxFrAy|EhSX5#I3^8Zz*lAtIA7y@A{~@er z=hO8hD2Qnvug(MVyWC=C_OomCOU)ZXcQ#cUeyu4bUjnH90aqjMP5e*I^QKd?#A#df zAOVdJT2GGS>%qUb!7ZJ5MDKf>3~zZXO`h*g3id%!?|yrG?UNc54$3ucA^I>dwyUN* z-VLFO6(UBmv5Nc+vYD<)al3=M07wW zM(!@A@wIYrz&kxQ#b>59E~F;3pI=RW`mb8b9RUM-@(3zv%a{_|agQyI%YXR?eLtYqmp`AqS!H+XE)en{3Q0_cF7R4ngpH}Qx|vI>DW}+@ z?|RRNrz~J$S~8=$ENddxpQJQb_&MwZ+fo5t!geiP4$jUrY4RMt0=+y-wG&fH<=6F z&3KQkjB`{CMbEo2gAzhgbijR_$rdUGULhleG#-~RP#5D&>GFXVu>3ww zp~ew^t;(v|`@43Hsh7Kwy7XY8i(7iahUB&`ZCpAH}* zgF=Pn*5p`{rGd{>se_=0c>nfKSLlRFzJ>WgVW@=qjR#rE>&7}jE@%C#}f zB+a+bMzI%GsPu~ZWPPT_hdVuy^7$~)7g( zxp89z99t7Fxmg0VI+JQX!cXqub|K2}`F80Qiu6ZKP|< zIkjTSl^%ji=NwYKkno#?+X-hHGg?hcx12~V4euc$WLkOh<7{myNkqvKUty%?yw0qW zLqt}st7ag~TFb8$?h=W2F;)OGDK=S3=%JVxr02Xd!wW@U$ly=unrt!QIMH5=^=gwZ z)ix=$XDRMqhUA}1*B5ko&d&`k-WtW#M!Za>qGnc@qHDRgmT}dmsf^}Ps!k(y*5g!6 z4&PlHQR^UQ6WUD@a&=ZxctVGg`*6?7uIj*oP+3B^-u&sR7}!28=Fz8e49`$JsOb17 zM2}k~SzVP}U8;4NA;wjS4b581Eo?J|hDO&#Ayh$frq$n&%zWIU8g(f^9Nc3!YaFf* zTqcsmRvZ;(6Pe9M1&mdQQWQ&g$xDdlC)ohua znNBPnF1jatZlZWvgKw_Rm36(fEt4v;mxUImAd4mpOD*}iJ>3QwEcRKdsC$l0jadsdJ={Vq>;n_GVbvgU z*KwzlZ)(M3PmatrR3|}eP4N{Tnl+U+zT-+-70#u~yNT@`4`O(YW#=>57dyQM)}1w_ zV8V&+?U7pO^F?;`1}!EID!o-smh0?OEWvon+1T>NR}s4A%i&{rX486Bf=j*r&zs6e z`U{TkG5cU8-4fzmYz!iILOriq&>CsFUC_T2$2wyFKab}cmPugkJ8_ZC`VCo9U#=e3FOCp z1c<=}+Bz3w`8uktS&i$JqV%w$onyn)!h}DEvKWUy9_pwl5(p#` ze!&;uu>dKVLe8q!y>phdHtW05v}&+3SSiZwjAf~ExreweT+GyI7OSmgn+Bzs@&-J@ z@doS$C!&-$GeUXyc2!BRUfeV3uPsVc^i9&G-1N~0+Pj+*$}-I=uX-|un!(w$@mC8~ zwLTi#N;pI8_8pGcYAo$c;`=a(yVR)TxixOSytpyo)lM5gU|2-iAp*3~4|LT#O+27i znJl`=hEPoiF_p&o-n(m~dxJKS*qrtpidI(25Nxqs?Y}8QwrK3L0@leSK>OR` zd3=hvG+|=RrS6D#$;71FZheu?_o|+H4F%to~8_c96&{7wkwTmFU z7nR>5H=KOXtsMI(+y?HahS9P$Y&Fv9n%R6fd%%!DBoII(`1pgwDHhBv3L(kJp*lO9 zVk||2ostWBM$!E92uR@uA14fToTJ2D_bkYg_PQ+E9Z{fr`<-F*_dkkEZG$E)0o^O8FvOQD@nbD=*lkMT5jCyNK|-w zhI7m|^j|gEjbraAir{gW7VvKf)Hu@}uP%ZzB<~8y&~ii!?&x9j;_nYgg{ntPTU;75 z$_8$Y0;sm!ZT;-45#w?m)?ULZNn_t1zWkYgxp2davJ3U=ZYoocQ-?WA-gN?EL8*rU z)O3C4N#|^&m5eRi&^@Xpu`%YYdzNeR#iLfUz&3R%^_roQr#v14)>bv!0tp+cWaLdK zyOk+~SSQ3zO>n~Fv$eHjJ6%IcZiP~fvwA%o+k-1uxwvBZBKK5SPJ~(;vwk+>a~=UF zC$%|dGImuStG(^_Tw;00lg#&r4vh^(bSuq?AQ@8dQhlw)0vVlLi6J`#5)X+Z6k>;j z?s%p-uAI<89aFo5c0Y64c|6Gk}|b-<^5$*FzA)8YQ1b{qD?xn)`}x*^DCMa!gjmfW(44Wr&z*DVUfe zJo4X%N1gfByVm>fh+mMcnx*l-JrosmP@Mcf2hWaOmi86Z25)JIcxjy6Op?~4Bp?Z` zry8U;2P46=0rtoskVl9jI^(R`4Sh9y**i@WieNhm?sJ59Gfb=(MpbTCgm5+;H<0Lj zA0nZS8~W^gI&eaTHcvr=jPbB)XQ2dxy)mfvXPez*D-2k0CBZ5i(y}c4r%6PMUd)9{Q(GTYkTZ zUyLzjk=4&{Q+j^QUpFApXvK$14H2nGRY*GMxQTFz#9ED%k8a8skIkj$em^#t(C>$mfQzg`}9Mh6V>gK znd+OT#tROp0p1SCa8JLHe)jq5q~F}%Z@cwXCg>bBah$6Xg6j9SkD`3pASFoha7PO% zyS1jcQ649~}dU zJ8<(n6y-K(8KDFD>}*uG^qcri)iN}jrzWECbg9ZVuQ#-dN!C8h;`uXX#a=t4CkI;& ze~^!9kSg8&41zdCa-oD`3+|s7dR1)GAd$%-t9@@OR3s7SZ#rM)6Pr@=TMf#@+@S@bV zPNz(8<}FPu)q5@Ephpp$eFGMuC%bp*OUQd1tsd%R&!ERceaGv|e&kO*3=&AbsezAR z+^4PBiP(Jl%jdB-lkdf6)2+vCB-BvfujaiNnRw*uMcpc?zBNN`4`P;uY?`C)rCk=W zdaFW;X^pyjuW<4k4V!0O=UkGeM;q;SG6;y!pA;BE`6HmMp3JDNXowqFw^YLGyrY}G ztuTG-lQd;Y2d}R!VXULs8ITJYMET!Y;e6w3otKL-8uZ=GU6s{9iX0sEEly|o?4gz} zr9-8UXWT|@*tdIEn6{lQ5^`_n*S7?jVnxonaJ$>uIQjpDTY`IbNNe`R5V|vC_q0Z3 zD`E}Ih9l;8DN;%@O~<}}Lz*<9B_zlgx#w>^dcS+8fwoA}PKKS@z;b19@UFa(<$5A| z3Fl6(LAljPYn()?{R!-va8_Umvh%HX~Kg=QP4Mbt)iG zORoEGXT*^?d~*A#((S5P^P^@eTJ^VK<~ddgwcr-Ia{CIBFO&&&lEPJ}hU2YL*{gNg zsxj3@f<{(5n0vb5tx@LJ@Lp-5q|0>9Pi6_~*9_JUXb8G_%)0E@j)?M2uR-DGTIl53$=IJB?WA@X?_AN zKn{Jp{MAQS->p0QX{&a8K?D#8B!EfNjp7(XykrjH3VOB#4o>XwqDcy;wY;twaTXeS z9_5{-^w-RDR{8A?@KT?=`2*G{Nm1N%?l013C5v3Y=eM0pJP4=NzB+2c1S@xim3kKE zR9j2pgi#7H)#9-Q(?j~F%7ecMd(qw|V^*W{L9lJ(U-W1YFF&meG_{cTUD#yTl0IPKPTAW_RJpJph$vA1$Ava^#o`kkv%N!^c?Yvd(K7<9F_H& zzQFM9rBB8#@i#*V>zxIOZWGfsb4_H3x%Sey+pUb_=;SR7X6Bf6Chpan?EB7(HPz0Q zOs66|G>IKmw-@_dD31`61{D{Eb(94;2H`WE>G?dF6WDa}<6<95?oVBUo`wyEt9VoC z@F(Mx0=`A%EvArDC6%PXSSBxe=OYIV-Md3Pe7)790B%5$zb?a(Wz>h;;@aQ8crKra{nY~Vj5v@kOm9_S zsT?*gOeG>(mNXbIghMeiSEX&B^SE2R^%=MWI@m3mccmE>MTsHwRpoTbEI|mGeU)Io z!wgk%Skb3Z>lZR&XWqBBk?-aBgYRCzXJGL(CWE@<*2JsY$stw@GZTki-81JRcS`Q; zRfXG@UF^xYjPzkx%<=rR zS*Dzp$#!C?cf1{DsNuAP%?*o)*m5U(Lr-qHd zAQwWO^*o&lsQcJN#cL@yZ&Kb_IV03fczJbRh^r~u6WdPuc3BT}Wp;X@uwQlOQ~6ka zZl6y(O`CM>lAZ4FJE@uJ7Opj4P^C5_FbQr+FV7k4kttgaz56k>fU$Lj@aJGbhDm67$HuF_$Whpfetpb2pL z!Jelrsh3=K0?70Vqodz^2`6!ejZ&taT;!mK!Y1I_#2QA%Z_+4e~CkrNN!oAG*# zBWl=g=xK|=JDAkkcN=#?`-vg~6MLbQHhD9ZE*946O4U=&7sO<$+k4qZldKAr@Ys)f zMQ$j!S9G^noFkb&$n9vZYhYLP*U#B&_Yc=I)f1E3`!2Qq$q(Si8*XOLdRG9qT4#9; z@!aYmM^?xrJE2#Sl1rKFk(8Bv-GeP|SHc{{@urc zmY>@ohk0b`9Oprntha5|-;1Dj%t>SP?9q<`IgSEm_Ts8xvPopA_tI-c_ABxq(-uE;D+jenZ#ceE<`QAv#O3*Gf1D=(te( zVjBl^s^_5Fl3N_YtA3&wJ<*ZW<~UJ#T$ZcH5_E=f+?^m38hJ6D*Tc?CyHk;Oq^n+_ zmOUIisN%k?3Zr2qYgG;Qj8GCz!58 zY~ilT23rw?73IBjn-*uA7!SmPK_HMK*$V*!@d!zZ5GEQIuV24;_r7)O>)-EOlRQ^J zt8-pkzjCj1z#m?m3~yqzBhcBgPf-ilSD|9Aq5YX#dE*uMLzt;&*Bq8s^-tD$>sFoy)L;LrZhpSt7@XBoa@+ zEmW^vdgDD#pL}v?I0*Gz_Mu^ios=y~8t_f^RKjd6^&a3(AQkLff%C4b?ulDheqy<; zI0^Heda7VSkzBFi?<>cvRS!>BhAXpYlp(y*T2peST|vPH?DZK8Ldz3{ z?xD5X(c3YTLayOkBT5Boj>~P(^8N*{6`L;zVT( z@Fy~os(Fwcug@XqH56~7xb=DUktH>WQ<`-xUd)%3?b<_A%-g0&LboN(Yp`hf%!v|K zwgJ2I++%f3FDMBhpO_zC%E}4L35p@9&$gyufQ)WJzlEz78I>1&=KtZVJc%^jRx#oc?`K60r2Y|LwZ zc9Uy5-#6O@oZ{^c6Nf9oMv1vyY^LpNmoBpVE<%<(J6JS=OxAyb%%2Ju}TTrozWzy|+#7 zhBgGO;sh4nXou2^%|Bhm>1)i!?ZYZH(vx`Iwg~I#4oML0pS$~+OmhIBM0jFmrn`SI zr%%I-UVeivW%Kr1YwsEeT_tj-@0sY}% z-j@>dkY*bbZNGZcn4~lxN}k5rd{G?QrG#Y+vv#sw@jS^Zu448b`9*7<=`@E{i3vft*rP=DEIL)<=&SXwJH6J}tfaO-xrN~TduK;QoDEoY4!9@u_%QK7Vmmr|Y&%7{ zA)}?l=}Lx1nHpfxncfj)+-nCPcAp-BwAAwkA9TMLFSRjWUiEopEZ+y*?SxKp&!=R1 z?e?d|<=u=`G0fTMyj~up&GZvMr{_kYuY+k%K#aZXpRpgTI8%6G-TXSpXV_JCF5viD z7;>KVq<9!mh-*dw$3|UD*v`p!NbT;ef?9REZ+Wy%3mq|CLr33)98powZthiDQA2jU1M{7EDbSSTB;XE^i4EJDbWZqEdplDKe< zxr9v0J)vi_qOv;hK(|jPq`wR9O2iH4n`x=jRqKup)owH{Zr2-#Qpn4e%4)x11GO~i zi**vhD(Z#KzgnNj1ErKo|o@~EI?++M;uN5OzYhB3k5UH~c)`6E%z)B(eZQqqFZ#I-p z3zhXTE=Pk#UjCI2yM;Gff(ND_w44wmK#Q6-qc3rFD{Et#`x6+^J(Z!}xP$IcjG28- zc(q#dq7lS1 z>C9`??x*PLQ5R9Zb*;YY&UGS=k>FE4p0RbI`k4n_p=#mbRrOz6d9}o=XjDc;yBmvk zb1oEkz5SDZ*A@6C#Pm}yz_aDhFX!ad(>|T=xvEfg9(Re)=|1pUyjLr}D3k3AE{8aU zv49FA+eIg@0~PnYBg?s~S#NeIu{RlpT|%ZrF81V6-EppisHfL%pO)5*iyyCvnoo*) zN0#1ZIolQIse+(!4u^{(&h~1hzVID$A`~|~C7zj1uxzt6vh-EZ z-o0?1qHA&3etfh;@m>)>!ieE2WIdT znX_9{@Iqc_b>-V@3D{X3qX_LAW!C#uTbhYhuO@T0Z!L6X8fqSn&j8hUBQ#v4!BND! zywx1h%@>;vD;_HcW$ZY?hbYcZP1lJep8`y~?aW*iI9xdlW+tJ=&z3Bh;svFI=fTco znBd?I8ZMJUe*7yV{Ia}4k#?vehiyJf$u?jxMHYED9T;agj-Gjw;#KD>`1oI$45lL> zw{e*dHfxb)Clm>0^8%jYIx{dfHoYnA%8CZ_*N=~u_bHn9y!7nUT$n2)iE8|w?AyM9(s;c7!Y1(wUyUU(wdAO#M+M7)L3|UL3#C;zr zsgD(v*)cOU7tR#hWU?s`hHbESZK5hUxp9o$b;cK??E0QA_q7@LjI`?hi?ul8=h381 zM`mlsv5CeFwRm9PW_u`ty8N?3tc^Jkq0dSXSKb6ovjBT5J0rf^X-7Yweiz^0zjyBL zrWl3@Fr&|NYIyGs9e`YXkExl`pGVAfjG&Hsv}c}e-EtOzY|NPfre-jz-4xU-rl43< zbY_Zlu;g+@TvTp$^4@HkomaWp9aC##)pFZ+r$SfWeZ*ctxrdH1!E8?rkwRYeCQ_=? z(hU%Hlz|5J8f_@Z3M%Mg6*NnAGQ1p6(I?XSBPY(lz`nA?u$WNXqnX7fiixV)**tS+ zv`8*#nCj&2#@|?HHN)?7c61%qr)fjY*wALU5<&4KpG~#|YhhrYx^^6K-r6#CQ*V(u z8)hX)hbq#8u!yrP&y0-Cj4xUhAt@FFgXuRuUMr|~7;mrAx9UgIg-<-2Y-38I7%g{g z6P;z|RF~rYdr>+?Itdjb?AhB>6)$e`=8eF579}zr<;YG_i)()}0bQGK(ti~&hJV5N zr2Zu1@FG|=%`*^3Mbd^fn~c^CnitjEk8zLZRaNd*JKd*wyUUWKrAu(|n^9~H?{3Fb zp#HkSUhu^kX8{_`m8)FpR|iVD?ITmMy*O^?utrC>5#%UBrw+R7v9GRyB$5aO5()T% zD@5T*uK%Y-b_I;jE+~8&0fDm!?Uo!dBClpW=}jpeWD>P<+h>)!KraW zHL*YDa@V_FN9cmliQ}rvm6A_u2DswQ_a|=@zr5(-*o?wA=RiXP)H81RV_C z2k`5b`(Z?_6VT(fP^gP$p}L|QMcYMXQFe{dQB8=AqAXrH%o5oYY2t$2G`lta zxqjKFNt&**SCloS`z-l(85xBUODN5Vh-OHedF^#wXc%Dz5&}U4kbFr5lV+u4?@c3| ze6CT_a^oMKmr175B!I~pl-VdF5KSo=L8g)fM5H0H3T6r+GGx;@E?Q)cuBxadYuV9W!sSHgP3VweicAD$tv_hGv~#}O8HmGR4xv-&S-Fc|?NnMv=)|KR zH)DO6I<@fBC=zp}H+t>Qebf=uPISbf;}yN$P9Sk@Nk+!wcYQlv@T1tscXK7}{;i$i zk&3E(njV{&GP}1RZcuw~X^(|w_IH^xZbmOFg*^_>NKd+My6QD>nSHinD_PD#2F zhHmy4Mvz8SEZUvzR}C$YD%QmfzPlP)n>o<+aJ?zaEj~Md`+RBFD-P<}79$k)W(k5tlaVOSu7&c1uY{bejME1w7 zOQnlQ-ObniuECezz@+|IfN$qWuOYo->*L066r(~(vhx7CgJLhDfuODpcnI`=0kbN1mmCkf5`>2XrgIek%Tt~VLK zvHv9l>Hs=W_DXFrUA0>F*7#a63($REXI5QggwIdF0GBm}W!RgX+XR}6;(h49x0Skc za(e57vNhFJS$5*VC)tW9y;f{o3Y}3Ws$n4pIjj0d$vKa+(>@hkAt(2TAEw?a?W$0X z4s`9qAt7YK>8pLVp)~HduU+xnLrv!8hl;`8zNu*&j5a%mOi+c2Fl))EbKuXbuHnhQ z0f`Khv1Mvr+|0eZcJ}PF2NQVLs4h=eDYVyX;iGfei%iJ9x>UR(p`-Uty1hE^NL^P1 zW@c_EauJmKt+6RcqawB|n}Hh5GTo7+-AJ;>NgRFZ4#-a#So;yGj9jJ-;zWMnC+0kVo?|Zt8{48Ouzi!IrCzWP8M=88gg{}c?eUY@q0JgXi z!d;7oWs5{NJGSj&nqpO{XD()Ky}Ef?La%5y*v|MqQKq8_E|m%CuHLm5GZ)wqY zbL{*uMkOdpV}_aI`n+odc7P4i6qq2A57iuRV%7?fqpI!$?SgGOZ44f|NzH%4Mx(e*Q z9C=mIz}3|1Lv-d#ov^e#Rm^Pa$5x_k(TPlT0Ykx%xZT^v<2S=wbqhp0W7QP*2AJI4 z)^VELs??P64TdHAqZz4-MV^R($T(VY4+ToDo~-P|;!I#?uMoHx(b*GX#}MmGAuEEZ zw>J^uE#&S!&qm)8`7$nKf(am>1LCFX>zh6oST6ztFUf|wZh@JnCcuhdX8&3S$2DF-Avwikys}^zqR0z>Xq(hvV`4j9ycw$zaJ7wsv%`%W<)9Qc$?^T z>rkmvl~Xrz)q?Ve!|8h8n|XI&%yxp5Y;VsZFf+0DnhZ3#PYCb8eHat^YMLW&k_?iZV5 zwnFc6rzynV(hY*ad#aYkwvsBc)Y^b`QnpZdXH3?;(AV9TtLnxpEi>gyI%0974rU-v zfJCc$iIExW$9fd4@xXU1W4-S`UV78tuQ$Du;7JryLrish<7SGALNO+Uh?6ECK3#u3 zdG5r`t+gxO84gLHr5dER1nhiXJxiCA8P0hdkFeVLAj)Pm7*OpoRNRGRUF4h6ASk1q z!_%VVL-e$7+H!lH_;0poA!nj-_#1}o#VBc=sU1b~h7u}rH(w;xKE_-d!w`KoXJ^Bl zQP*x+!`c~Id39KvBJo|%Y~?Ma7=sGf9DxS<$0>-$>m+sN=%g}b<1j3i>QqO3-HDMjNDD2q%$CNr=W!V~xu;i#Fe-LS(ZogT(noRs|T zmoTXHD1JW z@9LM7?c@$$1u|h^HWO3MII)T!UUpEok!aXu3lfm!m2EL2uL#nj62{l5IWYRV`!Z@= zj5(_;L>*r%ZKBLWqW2t}XT9mXHq5i zqZdsLsxB}?tf$rGd)U2K!X zWIu(HaLRMq?> zWRNb}rn9PUcDd${qO;dwz;AU{TyE3}glqoN8i=?8<9vH;lj3k5a z5($F@5(oqlhCD%3j^w^j*S@JreCN08><{Ocu_@m8j3(i~M#e#SqN*5!bq)oLw^i`o zH2-ll^7o;)`!-P6r%)oXwO1z!&i1FwS&6e||2*6A)mv#n5OwgnWP_KgUJK>krNVT> zH&c_EqO7uZ49xyy*#^bG6d*RMMegV-3r>wn80U4iYQCJ2ZRJMQk*9AUx7 zz52WLaonV(n<|h>;M**sQlS76Kp=ofAo%$FK|c~f7m&CV?i#I5u1%}V;#katTJtSk z*1GF?5hyry*6l9D4Vu*Xongl8_DzCxZDg(Cs`@?$jf{j)lwP~gifcvQqpu-dr;8=b zkY-evQBQ9+w+Ol#zLjxGGPAcb!d8XU>=l_owvzh{RX}Sj-C}Q8#*vt1ojVbkmls-d zNuOs`)*i)TwF65?J3Cex7S-))LY?Uxo<=Kkw~iB>kppJyH3UYRsLKz>Xkxd|ouzW! zji*YRx6g0jN5GN^1Q0A;J22T;Y0z>9 zS8*hVHL(AU?{!=EWmGldGJ7Gmsr;8)tyG?cQxZnPRn)|ii%n%pmpTZrTduy$OQU(m zO;DlA7mA&^ZkEth(rUwQT+!0&ri!OWAx#{K$R(=NV%`>}_cL&%m9tG|5h)$TD=Q)w zdx;~QyEZ$ht7}TTwDAH9_xV!Z*K%9@os4nL2fUyqD=YkBDsXq zb;9b9eLL&F7nUbVcpZ*tch&ITW@sw9az;6+n#0=F^8;r&UzYm$T zwZe+WmL=CmwW*H90oxPPdVB71weEys9iVH+DPS@1QYx{<&vyXv}+3 zsH~S$*4p?oNf^xdZ>O%3Rj4es?fwJrHmhfJy=R^u3tyFcklDEjI$aD{RaY0cnJ)f) zY{R(lPNj*MEv4S83Z9nKHoG2ZYt8pOwhG??jwzb4V!X(?bt^I=IU17|hlzmpXb%o`G?KZ+*Li-fCF{Jg0+eBTc*C zJ=Mv{oRCpv*-lo)Wvz?)MV?Q@>~sa(i<;7sAvgAT24pU7Q572HnbZWQ{Fh{czattv6LdQaSF$X?83D&>|=UmZhCmqG>*2?UUSAwiOKv9{`OWx@AV-L5Hq zY<}M|+@VWsNx`q#gD6DKQv~li>n`Mtf?{)fJK+6_M7U5V1UmaTy0%4H8B=!dr)b~@ z5(wp(9hcH<$S%_T4+HQN;Zxhbw0jP&90;saFU)W>%pStBnsm4v#&40{$(GlkUi-WS z5QpAjHG^sC+a5rzB7|AqVRDaMlW6ahV#4R9T&t$7(J)z|Tu{?aVR|k_OGqWeb#R^> z3Z1o-+IUUlUO{y|6H%k$o9endqIHj<09{p3uFYL34_B9~J9kKngnTjKDtd+DHGMAu zo@%_sdJQH!)-jF%(LY!Ol37F@*H^yo(-JggCJ@41^Vd2XQNyJ~$F-femAz-8Ij%1D zV?2l?kbIIEkrpV5S%8WO@dT6Nd_W+{Aw$9t(y24%iK9&(^<>k>4@7zQu1GBo$TH&I z)_$RSthjK-F9?mk)>Y8Dwr`^dsIs@Lj|{1k$Yt2I7Rf%1q+Qk=#N^`Fb+b&cM0yFq zn)XzB^v&;8)tA~7B$T>UqrlHq7%upIlZx18&Npe7JZ2~pFAgQG3la_q#+IQD0&*|>XXZh`i)9ECiA8z*KrJb`hX;5Bz z#zYf`Du%f*eS~izX#pTk{3)lfniAsEbvxHq45vW_LYk_?#$?uG&r1ua5^&8^l*?;z z2q?uS%Y{CZ90n*O9$YZa=DK%nCp~oYlzJ`JL2SBHa_{$pqm3z7?#kWX`PD7*r=9}L zb8Jp)Rr`%gp>J8!vT~ta&h$|0VVuXNs>dKtrdeu;MsjV9GL0ekP12aD#V2e=vog#u z>}D+!PO8S_?#=F6w3Cxc(8si5kC~w=$YgKM?L>Zl>-01MlpV|Ox4tj1)fvrkaa|Yh zynGFYU`Pd+ZiYJ0g=-v8)zbJ$r*pipByS^Yu5VThSPTQ~$7*kXeeYg$_zEb*$4ooC zkrJVLLu5oj(-RUKo?TY0qV6GSkp<+-(;FFvDGV6Msjl?B$@Z-6yxgcr_B&Kk0L0=K zJCV2%Xl)X*q=+bnqHm1wN7$wz*}YL?rv4SVvVaVaM=8*l+s-VQ_*u@@aVK#DFwBI+ znK7)&3#JiT)FhJ|CY5mA$!``G^nfSlZ+)!#IX@?p+!Yy{GV-jG;`DobBU8f-VC%HD z>15Mh^hWd=oU(kxCv$w`GhTTt*CoWh8lmiBxUsTr#9-BWe)8AW{y|`EI|5$~+D9f9 z6;3WL@>Hp~oSDlUt8id-rWiv&nBCi^VPWi5#~uzy)g8logYk=yV(>W+vx9O=Medjzc&HIIIjz2Mxc|XCdY|yR=tH)jE z4yBUgy|EbMD#K(Cn6l;kUQTHFP*Hv~s2}*~!po^jDc#m9evGw4Kc&RxP@% ztzF+dfem)(D63BiyvO_Bv(Ob~yZ!Q#+cQjpd`Yi^3Le;*Z@yJ+RE2={reLdL)LosL zAbvEv)T=XyMycObDI3f{Swn%l_$&>&!3)Mh1aV~AFzB^q>xswNg& zAV?t{?TB$MGcPH0rt;zCTnmoOWzsV)r)nDAu_AP#&>rD!=-1>T)H{jOEA=P&ZptZweZAbN(_8GCUyIAr>HA;vNrZEUG>~( zn91UomDKRep1|C7h9&~*1cFKNC*I^-q-B!IGX5CHW_PzgyU3+N@`=qP)Yp9H=tIcq4iJX@hMDo)OvBZ&?0@8vfXPbu)p?23u>ce7S%a>_Xt;Ust*2N+qpmGgP55VrU$%5(T5xmj2DFq7; z*aX?3YoOm#+Uz}2TYtL_{Tm{6dXS2QKciRp~e10X$RgoassWNS{ydPlosA28*blxh}c4D@KmXiS=EU zW5qU_@ZLU7Z51>QEOC@+RPc!eC>+RiIP~kKF4f0H-@!V=^U_RsuJIlul6*-zN{OW} zT(}@XkeD>?6!59~Y^R>^K=?g@iETzam8jKI1Vz?Dq4f;D zqurKRMQua8g`excs8mx*A)G0q&dGAxiBK?H<~r|RxRBr@>e z`~&A{5&Adw8s!mkxO_ahP=R#F)5k2pEDVt&uRL6!M2v+98uNknX zh|YR1X+C-`Ds!#(U%`wmCjKhELU_r&FBmt6-lc^~Mep+~eFPFbNhD;dj+(`bp!R-M z&t-3()o5T{-foFzlIL6DI#ypllf8F4xOb=la0~fDh5Pk&V@}lc_K9lEoovKf+{lv} zQQQewK|?fRo6HrZqfX1aDWR-!_+r>oXdsC@KC7#yRy^8b1%)?P0}Mtw#xw3lQF}AW zXJmby@VS=z1P=@8cbrgBOsLA?4|VcRwPz4QBS2GggelL1o*4H~n~##$kuW9H0x0kT zTXkMOJ|x<>w_Y+VNwF|qoA#fNXksy(pl$57;LS@f-yuAB7Y{zUB~A3?WJ$sz5hvF? zzh-)OqN3tMoobhLdna2v<6ag#!XD{E?*%0|)t9$YU9HMw+GnJYd`@4|w>8u{LdG+V zDvXI~C2TmSh}GHcNK7Lw_wP097#pfi>HI!65xbObT~_I%vXL^7a|ZTyqIDB2Up-oG zJkce7o4KK4-(MT^ArVMqh=~i|Up@PaWO%_-M*+KzadJ?7n-;Z{mpk2lte%lB5m(t{ z8}pbL?`LOeqm~Wb!`)L?iZ7z2n^WtZ%_%sm+K|iPDj^Buzg4?IsBwVx&2YGMHTP$! z8*6e+SxpEzr=W3eZA!I|L510@!Gf_(v9r0E8=00&cZFl(78)`poeQOm$CHL-9eGJsW?ofuuN}-VppNw`99_^XGaj+CJ9s6>i3in5k8C-My^CRZJ>4q% zMQ7f5!hE=GIri3U`)RqhUvmNayUqsyd=`!_p_vBuTQOdM2qnDD4;v-@odUXZYAyfA==`fOpm5dvoY|GbVr)G+ATz-q`t+ERFb8^ z$d+cUwHGXz{YkS5*a7P5V%qJB2gDx{ZAV@47rXZ*sw+-b5essiV^}5|VO9(evpG3- z$ScUdn>Yub*MzblaO98q(JZ;VLcsG zq>Z^L%2j)N3lB4WyQ}Xdru6uN55SO|zga7vfNW3QVKKWacWNGQ@2>_MdW$WW4DWHz zZVv0^>m-=Dw(gL5mY~i|k$siL{cBv`8m9#JZ%<&1&q*F@+dmok zvxQd|pI^!WBnR-Bnq8c`;N4ASF@kzvZ>Kd^c@-~;)t55bXJk>wXkhHkVt5K(rfbzQ z;~#gjd4yhBw}mB@YgMygTAmK&nWkgs2gviC`1{=X&%S&6-@kL`%JC4wN6oK$Lm!`Sa(`Jp0SB@MCI~oU&3hUKna#ff>i_zGv6Sy6(36a1@*B`>bEe|vo;Tz;8C3b z=@V?73=c>Hs0t?9_&n!ZWy0gp85j%J7rVB`rwUDpDrMPMZh#4S+l3B}=V9@WrF&Z3e6Gk5>UasplC2ADztYAmPA6;Vf zg_(*J*>`Hp@83-pey+?ff*c5S0}t#h-UY53R;BLD!hZPpr`J_L4yvyVbVY1XzWNl8 zKTBwJMWGl{*kY+}Zl$PbD^6On58nelZwJ)%c`~DRB3(1zYj#BmYTn1pty2S6U2Qfq z(~gtd-gNijRDxjCy5-*PSg0p-!j-@g$N-@dSbiB#=oWb_2Xa;Py>!(0OFe zpzi~;D+aXDnAHPHyVO4#l>Zf@+g`d@D7{7}CZYh`uWI|OE}q>dsBf_OX!5lEc^&Cd zxUvdUvs%;QHsp{~)W|YwRM>*Y-W9n!QFWUpI46oZoh?u}HsPL_d7~C3gLXDM$DvZm zyj4*i0<_tRDCP**$8Nzlt25qzwFwYO=IvSR1Uof5HyE4wA!s!OKowMi%rYZUDZSw? z8qDlBq3Q>F6xA}oLy8AQ2T_|jf$o$$^s-Y2T3NKHr`YZt$jw6HVO8BVlel~&A3~Ry z`?sqdwL}2KcditJ!C!0Cz?sd-7I@X|+$2yW1AFZ+O}!o2!p`3~+3j47ABM{dv|<;> z7?QeoP3}2}soNOA%x2X?RWV(MbD{)aIopkKonCX`)*IL5he*m_0fDUfUIX>5x`{nf z{#Q1osS)$1LVI{2K>=~7H#ZlE)kikHbejt&m3Usp8 zjx!c;(5&m+pyWF<{=TzgDLVO*C^<)S)|BRb*Q!?L98@y1cRQfYtXSHnlR)e}TM|4F zyH~tp!HV|Q>*rWbE0|97*q(D3FCCSjrJ%@)x6Kz@ zt2Xk!coGCH{{zieDTGn?pSGlTLPx%A|DQZ}w?*eWG_GYuT)GWK_IJ^FJ@?qIBF;!K z(#t%NS07_DJp&v`=c`%}e#oV_Njx+RxEvk7hYTF2BCa=^x#gi@Xz?JLxSq3Bd`XSF zrzY1_;~Cj{>_}4>h%);{HfB3ZIyqHC_}_Q9FOlCbZo3ue%TUWtLa8{48{BQhxA%ak zbeSj5Kk?eDU67sxFvr-3mZhXSzFa-L3u3nUY{spz=q9in&_pJorJgITPu=aH_O;Qdg0jhJvGo=wpQMV_Vg#U`eNw z2(h0!R-aA0xOKM-tF~#ZHm+>A-Fr9ntZ<**n^YC~`g_*@Jdc@XQztIBlp%Y2#l5cu z>;e((idn8R-xsC#?(jqqicHte39M=k3wjT(pf*UE0v%aAOLGS1B6rMu42b71##US_a@PfR-)%O|M| z+^rE;l4>)Tag-;un^!$86~bqT5FnUMXVN|zuBy4_rU?WgWDKJrXIPZ2B=#v>?)wIg z$#i5tU$}-RCKDl-42fo{Xl&EM!idue-KG3O(VF+xvl_Jtqn9pyEryU)rcmBWe~V217rx0zB}jP&ClIsCo*y|^1S~a&m~{4UCLm=npKy;l z@lx-C`g(IDZM_Vd%EMeUm8m%vYYHihU4uAk=gwydDMx09*VoH>%+8o}TNwMnfCjWq z7%xo^2z?G@h;ha>XXMUTssbvz#>U0%9L$S5vaO>HJED8s`|R@r;O;UDZ1-=f=IBBD zYbFocb&nTYxp$mnX0bRah>|@$n5L6eNk3$Fx2N;Wt|g@h!OI_tqxazlN%;NL;;zbv zyU*E`c@QzlbYmL8CgZ&-^RRb^vgJgyj^9 zCX?Sg2fXw8r&I8b+%H>|1)7Lbh>UO^*helYQ{0VjEYoW$FGk9>rUKcxmJwyW`QtA| zao{}(top@6o?|*9VH)Z;S%Y+9gL1}_+>E=I#V$;rJz9ls%<=B`y-QQhUU)I}9|6Kg zM+&xy25h~xIh<$5sxN~<`d#@68)j^0M0F;-2qY3miSY!I2?UVHv-s`1vt4Sg@KX^@ z3{;YYuL*9QLsLCMPcSWYR%I*6(UpVtA%i!5qK~7|=2au_T}fXv^*z|kSA=*PURs^6 zV^s$ltqX`aW?XaKsM1WYPGEWq7!AO7EHBsHM!mq!dSUi>WlrQ%7WT`VnHRmW8MW7H z1RlN2&1fjfn>A&Gyx-o*SHE^#4yd034};}x#K_86oMFfeu)3}T7gzKt;YrTJXA9SAHJ{)eVw)@Q)yPuvI#h_$4W!d2r_V=OI^mV+~77FYY zEy-UBy0y~f7PF8a9`I{581e3XY#h3Ol870w(8k&lO(z7Ql=ry0Ryd2<_gWK_G%j1d>1_?L=5OYjM+(tIs%^ z?x+t%hVOcgY(L`vHK|})u$>(Nq+N<=?uW#8;=Lw>z2%=(JC&+V8c}SUVS7NdPrp2 z2<2OnEiBobXDG8=oO&2=)=I=TgbpH+af<7-#sT$|Xnv14r z2k*VEbC9%hmjbUhx4&Mb*LIs0BtE61SVENj68QSmot>!*?P^pfpTZ7~V(Kp+ZqprJ z9T>*mWmQ)?xsHtTuukktP)Zv#FhJ#Zi}vH%r}j-hguSw<<_q7?I`v5tObn$L-f~M! z8bnBxi6JDPZ-03|mp^)yyYAkpCcIWIJFvb$kO?FbNiqe~9Z16fl8_0Pujie7_ve29 zpQ85wxo4gZ`DovOY9&d-9=^6kScA0Xc~#}S=*?zKPp{P`i0>6MJd99VoKI_CyfHaQ z8mX}I%~KVX4F#1;unx0*xLqv>l1u8W5pF2ycv$DoF_ow~N#%3IY*!u)t0WLWH(W3! zyvWzlt*zMmhHT`i4*8ClBqea(iPkBwbt!zSp2~Z9R7h_hdCf?#P?k<6&mppL)-2r1 zkg|qF?pr{Jonf(t9oKuqUXkGdmdG=iCD>N#cvX^u=fXyjw^GQKWg=2JrROmhr7d%N z3F0naG2A}NPhOVh3|@Toz0Do14E?bSXSvSM^&``U-nzW()3uq^wvRYHb9t8)g+8RI zrjk>p+lFDg(OEc1U2TlSungGnS9W4f$pm~ZtJ_%ealFKbWt?=W#-zP-lKuCUb8E)- z{BxJA-d6tZwd72}l)d4k`+ZA+jZ?s%kwAR$ra$v8tHSua@7BKdAJ{+rhi}->~qN>0!-sQe`RGbU=5T zoB}#opE?;x)itsJyUn%gh%Y&};Wkh%e6K0!*?k`jbu4fV*=gR7IhWn>B#;Rvn2f_w ztphS`#9(^@Yo#e;H3eXL3T6gt6bsELMrxHqver&3scsi?*sJVxV2aXPoDixiHKt{z zmBl87g3aB>yv07`vqKjdB9f2jrUiTyozFDa&$GAV9H=4Kn4{=lG7g6bnVTnrjClu zLv5V)UZy+_J{ylV9oOEeEe?$kr=XltK=s(W#3WwF<1N|AtPrKwdbM&_@pkD0j^BST zd*{D@eEfBJC@GL&V%drt7JW@sE`leV#7=m6*RwPrRSEj<)s1c#jIJ)9ag`binh+NI z0r)5~Y^C*kEx$QJ6-0$uD|Tno$|;8(IRz@p+Apsm5Lu`99g2*%iY)f&>P~FlYqSm+ z8!?I(UuZuD$B7!f8AxeY8ogW5h3=m8xV?OxG2Gr0=xeLahRkcc?`72X0#>sf9v-tz zJ3-cT<#y>}HM9-IG*i0nkXq`Wy_~#B^k!3k9yvc{{f|^y%x4C5^)yt}S8aP|g-cDD z&7RXwR(Ee48jfNU7L=`?0|btiP?SN5sI7-m`B6P}7fP=4pCtbOA0{=g?O4JlGz+`r>wga{u5$ktUs0qO@#rO?cdqF3y3+Igy^<0UCx{dXQ=RH+n|=;rY81lC3vQ( z#Z!nXsWX=_Se^Gq$B|X-l_+WfYaTFhbyj4u<9l4Z0u9L zsl1SBM-F)2)5qN$`pVXZ>Ad>7iR-uYBpmz)q#Acvbuld8I%=`YDW*9(#qos^=pmuY zhSwO3yE7K0D4jCh8`N^2nvISdd}|hm4y7$89UD!ZoL$Ys+Obv9V=t8}Q424< zjeM|n?pCLUwncDJbuiI&Q6gDwDfGfnHBhh(!`jRCWhu*`<=9$YtZMHD#F?;zK!{ZU zx$9A3^xh^`)@ftsW=h)(!8lfNBSIgqx@T&k;yID1D8~UTrK~bGsbfSAsh4}shO{&l zSq_T|B$MO3--HZdFKoD^O6xT=_y_Py7;@Ml-J~xFop;mLFtY1eRhX>cAm#|&d9B;B z{pv?^BteJ^XekW0VoaO6`M!>VA3msxTq_}^ne~R(!9AoVz<{LJUHMhfSBjlywK`)* zMG-EHy>R=sn;Nz*LX5pG9b=xH&o9JNt{?VJCBl3&m;z zHGC%h?Qe$W+{^Ajar37J;)9vG)@8y4IAt)o=3KtCu$^cP;%}%tBp#o;wy|fjUS1#* z9$rdISK#N$lJlMm#7m}@Tk}hD)^ZZ1y|-JUw+h{NZ(lc@B9zW27loms3rn(57GQUk z=w#1>XIi;w>2zYf0$Js>`j3btd2Rr(PAV20!a^8!-7S+bZP4t=p%nwvz5on|neYhVts(S5|7p3R#QMa;5n;k&dlBvQ*iA9!QZ1%8KBObmdr=@TJ@nxv^9@?_X?{ za1L!vp)U??Q$cLi+QCvl8kE*Wy9q_!?AKhBTW-2*dq~^L->=|F0E6)$f(ZvuQR?fQ zlM5UUDe5j{i3BgHl*5foD)9HZZYZpXe7+dX(`WPMA*}AYBvuF69Kp0u(+%qD ziR)pHyu@8i{AAm;&2BxTp1$I=G`Bw=J3L@x7B(M-*nVMx9bz#WfHtbG&zY z{yF54uXuPo1Azz3pPlb8@3dmKQ+GF;6}W=L<5at18GZq@W(;!mL%kSAa%IY?hheW9 znC_TMZX`p@QVC`+K^s2V%sV~O0QNLhtM2%W_ zXywq-I@XtYae$vqVla0BX8>XGw$PdC+cUg6(@flpfZlLOB>4D;fwM0gU3elrhnj=t zX2H;S`XbL+s=An-Q8&3G+K^ZlG2a1Vo_n|T9;C1F(qL#9#K~ou3N$?2)7^R3f>)qB zdeC9aDz8lu7m@D=tvLG)J1d6HC_UIaKO-)zI>LiSJ(gJ>aov-9Q&g(`l#&y>t)=c4 zNLxwU^L1mYz{6hTKa-+#6MuML(_N92bImWV_VH1FVfnJNZEiWC!h&UxWk*ttjknw} zRHzM@jHr{~LB}^P;_KLG>$7(YjHm6Na3l~!G|7jForxb=iMTM^#{LtHE0vTTJ>j>4 zAxy(@DurIG20SM*I~ud#Rizww_s_OAq?(1=wu-t4WtRJB+NM zb7Z(+CPjo}fOhs0NF?H3Aul-o!G6(dr)>(EbC7K>$S9zB#+t)c#Iv6dVDvd023=gR zFU5q$w0VSAUl+$G8)Qu3aS~1{!fZ{aYIclyKk4rPJ>lZQf*^RVp39#P*AV=h@$>4Ac{Z90oL96G7~8zBBUh3nIy7JG>nBbW&<#0keJb+ zOv4y71kxFSLPZ)XB#DAS5WtK^LP@ZIj7b@oXvi>#X-L4Jks>t%5J`k6*if<%+S=Rw z@+iE50E@sPj3SHv2%`3=42mqM3<`j!0m(H*B^oPiZ55TRilapoSg>Nqri?=}L`Gsr z*|N!oMkF#snAQp++Dk#LTUA|FwzGkVl-O*f!Z8fVAxR0EG-Sv!VW7y!BxnLMG*F}& zk^)G~k)+6DL9iu-2`0sYV=|aRU=gJ@OqxWDnMN6zrU)|z5s5LRrh_p{Few=%NF>=w zGZ7+`#IcJKGH6If7%-YvMleVwG@@dLV<|NdkTQbI#F)szgaIffW@Z*)qQfy15)zV< zVrFCrND%;Jg%K$##8H3n2%~_2BL6@@5q|!Dnfwpk_;BcSTd4n{D8Eq@U)~?d5kJ%s zN9+g!FTf&<2%_)^0x#kSqw_!!KVcMJffQfJLLA7P$^YQGeJF1YW>T#SuOg0r~NHh^+~VG%^j62$6=8$?P#=&Yi}wUkkw8=D@9*`@v}n>G2)chDKoNhmJwXx& z0EX^<`e?&WzQ;l+un42=07T{dfdEDQK>$Vc2&2G?FX!vmMzc+?)I;p1_xkatS~ExL zpH&4H^aKGGKoLK33NQHr0E_*Ke*qLP(>es0Y&H+`T_up`T_up`T&3;{zwWe z0sxEf{vs%|_WFIGF~+}mB9G_{2=l%0>qer}&;$Aa|40H?pg<9K#TV}ZAJ9b?*dPeM zFhv*aiUOai3M?Xv+5n0DfWMF;iwm$o5pWO$TzLfnNnc-wyl~Be0E_%V`hbc)0sxEr z0Tf@v5k=un17IWQ5l7L$iY!2YBJhd=p1k#q~iZ9&-7Z4O*YJm1Chymyj1YHQC{$MD-$xo$U-KoNNX07dK( zN1zP#MfU+k`hoz9><|QB^g%`X0x0wd0xSXmi}UcHzF#)h zqPE2%wAG|G(N9Cp_fuamY!@ zk~7d%DG3B3^m?4?n5o@ujx6Pe4tncvnBAsjrKOweB3e)$bWF;H*I}~-Je4tVR9%P) zLpNzBb_`t$C0mOzH8S9p3YEKcQ|n*l1KVFZ+h0{}rmeO4(U47p88T#}DPY(r#%W22 z*fR)Cf{G$EkV!#8SeR@kkc3PaN=U|{vJ{NWG(;2zF$gJRWg}t(W@9CoU^K`CBVf>m z$rz&;kkNrGOv#AG0*Ffx%t1m(Vu+0q5oT0kwM$qTNk&2yDPlxqX|Rf#Wi0`UBS~UR zL{yV8sI*8$7!p9Rro#e~(XvcRG|Zbql@y33OwAEug8_*#BvBCoj1)vc5d{$@2#Nwj zU^FH)L}UvI0gFg5(V#+&83fQ-Ldk;!M#N(TiLhuyBF!uq(2!z~(M$-z6a-RGL}F!# zG(d(!Mofi+5d<|77$h|k7!n>HG^CY10Z_g*M3>ZpbAQ~wGLBA0a|OpCH#yFI-@Bi8 zUuW6${GC3(&GA@G*}4^#t`wOzPi;ow#PX z-S$-KK|KQNcFc&fr4p1((-<_9NtyqZG&Ic2+=6?MP6(v^Wqpwd#ATV7vS^cFL?+A( zK`BII1|r0XsM5{0+V0=_gqRsfCChFuHH%w~8%EKhj&4FsftEuuPqwvG*-ik=##S+t6qwA`WulFe!HZ%n zRB4+fV`#QCZ3fY{H5$fIEJYTOLv2O16>Cxnp;JL2qH0268kIE?A2mx)l?VpbNGi>(XPs1~8slV-TCe)iyG0Z5GVk)C9W^F|aZ8$`!tYiB)j!+alFNj6WPz0K-V# ziia|3Qwb*7x`IU&W}nK6P4uV7nMawPG)3MfUcL3QXJklDa}mg zVg}X;C)8eO)8grP6XZz<`nk?=y6cJ4tBTuPYreS|E1o(1brKy!hWvA%J}agt?-3Ax5Q(aXYN|d~5G5F<)(3f47*=AY-Y}2`pWGdC7tWW$^!#8E&RcCG_alSn``sEfwZ!gAonkqOomW?~SC zSpxEqDk_wzMWm9jQZj*eQxu$G$1PKFjKx+eQ4>a4oU-QGDG-v9S+;Kwo5xvb%vD`p zQ~LzoAX7{^v4X>fpr;l@RVRxZcOuPI)gmO}PA+E2n0T)o47pvt+-NT z0-mBC?wR1@%evEr!)-ZlvrOOps+_oR#@N$oRPv?MEnhZ|;^eYw1Vu6wR*HbIY(*qn zjx1;?n8pnj6AB58n1U)o#*Gx2HfGq`2sWZLV?s%*8jBU6xa8Q4gbkeMGDx=KxQaK) zakOZ~h8i^y8Zok4B}~XU%iYwIXcI(Aua`F&l5d-r$zD$RtJ1y}^wsXxE2i9PDoCrQ z+vgCtp{M8i3o$$@Dl#BW%e&!VO<;Xu1X^GALwj zUtx<;VBc?Z#c3Q!NbO%lJxVe4WQe#)i?S)``m0bPJ&gu0rl_R*eow3mX|%pl&U16p?pkCp)hCBRe}v80D&Q zEML1JnM#;m?W)d5(oCqBOb9{_E!sNy-;Q5ny6cg$CWty~CcqgOHOr{v@NX-tp41+P zB;dELH+`&~ivoq~n z*uLGt4PpIWh_OgYY_p;9AFQs=?Jx6EluyFCtx8jpQ=3R7MqSQ>Q?h z3+>=ciJQLCT(PoYFgPil!(GF8&N|Pw^+uJNtfsLDF}H?>336F!iK!w2mivaK)I`z2 z!%GgXNa9Qk#Sdq4wDZt295|hjbX|D4i)w|ryv!GgBL3F^SVN}Pm7)XH#LK;OL`=s6 zZx!8w@gbb@`qt^);<+u$l+wkxCeqeXtLfk#b>!d2;;yEY>U&h7jQS6wbAyL3F;YxKjWt;X&xP9Tj`9+6vYbPq!S_SiVn~Ez3PW00HO$~q+$M2K zGncMbnBsU}H0i0i8&r=#lV*d7TS##4iF;BqSk}Z&yuF6i0BX((ok3O1PK9@-fO$AO zEf+xnJ0f&PPM$(o8OE5`M`%U?)2911tGIWCK^L(romWH1K*gkJOgU;`3H8ehNKqq* z!W^$4O*Z(Av1IsyLsF*I3W$BR^%lni@et&dA}rr$avIME5(-VB48#Qr3Om5X5e9X#B)B9Y84aId5k=Etjl>@8 zf-rIY3(_F`|2|N8S`_U^@lpPSA^O`7~am5C8TkWI;9umM0ov|xUcGos{5t^SK&jZ&_KaS z7Fo%0q-c#@+`oPL0wdsobFds>e}$jAt;8?aehB{O5+;&VG9`%cNyr?>h~E!8z+ zi00FqfJ>;>rcC6Sw-P|3l3*Wmq^;Ct$)8B6>9XE#B=OI%Y_kfqM6`LRjG<2r4ET^E zLUHbz#<77fqvi7jsH$U)O~Lr?!kIgLWZP-7gl8TQ@IfRHV(OiK2jzwMvUhTK)yz-G z`l0#7kDKGt%TniiUb^j>cIn@9P(H?$5}fl-NJg99b-J^ACyrBvZ3`=+d;uvkN@O7p zb>GLk@9&;{JokM2_V@4Ko#NCr_ch2{FfY*63ZtF(8>VHTOGv181#vMXz>KYq3vEq0 z1?Qs1=9QnmpXb^7KO#0S3#>eNo@|us}`4q z_9SAwXwimss8;54>X+YbYMO;)9pbVMxDybeqpmBa#Z8C}W;53TcS<3secpF@Q!t3( zoLfys%HFMQU%nKoefQNtQ>?PQvJgNm==WPW`LMVNhUznFAiK~*~pH>Z%NOu1FXcR+L1fX3r}sLttDdtkOl zV55%nXcbn4!6ooVCulE|NR_%A#4c{`r%0!LtgJ1gZT8ey=`n|+BhnDZuCD6MiCw z2QssR4_&V^PlzHN4UL@{o0S_Teys3tU}a(}lV4OaFuD`}A$BfVFPV(G_jiahvExf>g^jV1E3`m{=moSHG=L=S>^d#BhV zGBu^X_)gyZ&272BvAaf=pG;lJL*=K|Z6x0r;Wh6T5 zltOk<490J6RP8uA^7fVQi3AV{1QT@*TY9KKAc9F9TAe!^cMf*vR5EuU;_B;g=#^E1 z_220cbGmP)x96%{ESCADcAlKIMum)y1B5nY?viKi6=6Vl9abDZ=ib2_jnr_Zq5 z=Jv0IshU$DsjZZY1X2}9W!>IOQ?TVoTq(yyZiT}i8F11Qt8xbj%e%?B`~d%OfPffi z@hLl)U&Kk`5lI%ltYRTK|G@W!io@da?iL=0*h87uxwW{c(5E>V#L>{@nVHv95sbaE z2m~L2Ac9ZCotmbsEo$CW9ikVn>&Gi$UIYCgSB<3ie*`rCgXk2b7RM71%LUIcuu?+%wBW}i7~b;^ z?(?%SM?-6ePaiRS+O;k*@$BVJXiO{T$v>xDIryGFe3U6CB3 zb{p!E#x)%y@O|(S*wZ}EvL{q2L;{FF1r%viLya0ifS-}&w^*<1)A^55HvV6;zocM) zxCbr`*W^82!9K%+4K#QuZaZQrx)*uBZbT)gH=TA^g10s#_gfN}&^1Z6na9`9d?n0E z=Y-8La#bD;a*n~bgc3Rg0vvp_Y~mC0I6I}&HO51#wBZgOOnEi>RNosRx;9tAYQ^AX z@8%;D@5!Zt3{+ow9O4*jGYZ=b}1j$h8o0^+a~~zA}g-bKkFA`1a?WcwrHi2gHvONIoR^ku@r!vm>wY z1vTB?IEE|IaVpH?yN-U@imAoUU_3$ybFiE<(+(xLi`duBGJXzU71%nqILyh31~rkD z8@HGwUTY8O`3sT1Wu<)i>dK6 zloge&DqwGeZtj}a-q;7gMq6zT?k?(QohM{k14yEQ&+>L0`1vX3hhc8 z5jBs1wOpImiu!V1#OAq(&!~_I5e81iP--@H+@{K((u2$I9gD3L^U`@wt}+}tCml-| zeqtlMqKepY>R3jFwA!7BijdJbNUNoosHIb8t;|N#vl&@1o7WW8#X~xAv{}JovL$RO zLgwazira@!j#O9SrG`IKZs9?VQ*HyMS4V;HsSc!T$vF?zKaj9$+Z)A6uh))#$pmle z-#y-lseE7Q%SEl%D{rdbEX#o>A+oN$($}c)O1lS!UslPh)r|e45uUN+3vLzHbVTS` z?>~h`R&NS4fgMjHoY1Y+h}_iJ*;m?S$jnVu5hvgTzPPNgvMK{+{yg_*?&-Ag**+kj zGWk@XNdyuBAXZ;PRfZeccL-M)HHdSCC`RiK_9?b=eSrfP)X+x%xs2J(&Id+Kbx>DsU7D*Q%Qe>)Dhu{OQ zq-47a8jia%rlW1vR!mG4lKte}b#+>SoGwx*?er+Tka(M z!-B{Jt%jjhCpM^ zJ-0YfLT9!B-K2MCDly-xrfyX8#yApRz<4}%(5>^3Idh??ZA(qoJe8h4UD4e&V>Qc; z!C=`wA^4zb40CIW3R+5N#v8slTJo#yaY2{|c7B+0E3P1mB>I7aZVpTI`$%?&I)w|T zpeI*O=^<#;rKGc6uREP^ft3s#=NFsG>LO34rpP#U)kj*|$&`#GxYC&*8>qn!6z4@3 zE2TxvK^igaK9MjFG=UgT6lFqmvYFhT+glxEI4dinZ4Q5Ny#&^Dkwo6U1ds`u)Y4Uw z>cK>JtJLp$6E*Fjx)Z0Mw4L0OOh|PbIxB+i=&6gud0uZ8&mUK!*W2%;RU)yGriDEA z7Mwbxwqd-Zy}+5?(riMvHJHP_Oj^5BMQK}*;ce8pPJtaUT-W05hHK4{wtkFKU)@#L z^t+2Iju#=#bUUkEdE?0iksEC>7<79=;vlzAiW^rbD3$Rn3Tyi;Wxs zF*KSMHBgRswZG67-_^`+wBk~A6zZ;R0{GEYSr_iTHG7T1gc6urE{m0Um?C3mB4rW* z+{Z^$ScPi0b=F$OOA_ZYW@+8V%}nWPV+p5j2@x4~+fsJfbVgUA5W;_|cl;NLrw!Ed zi3bd4v!&-fehVmZ7y9zPwMX9*ktkgumHg2EIK)NH3HJ(2022?>KH$^p$Js_V0;s^(R$cx{;l`(DT*vdo;78lJABqD3;5y?m; zDm`2|y*A^RQ>@Q~*Nh7Z2j~OmHjAE~^l(e=xyh54xYa+lQ@5hsjCA%o?r@uYE(Hv> z+?RUDzG!!sx^zNL2A9Cf<>K*0J>8cZIV5)raH7m;6;#|DTYRFO5L{z4@?IFfy+p0( zXm~w~Ua6mcphW3Y68dNH`PjVXc5!Mx04n|WvcQ31Nk&$vw#Vid*3p7PE?X-Spt!2~ zR$S5eoR3RsuVpS*9Wa{V1Sih@d|XY3>bz5SbmKZO1t1|UtBlYgW5SGV#p;OlXby@00? z6)T-la-Nz5t+Ey&?m>nfj|aeP1<&0rlhi8mGuhqQP^v*Bf&nCgM{4Va713~|2u6O( z&3mXr3|7_TPCEA?!WGQscj!L2$p|Ycx^&HbWk?HNd-f~&lDw7PKDTanoJD9V%x8ZM;+54#eu%Bukp$P*;!|nm7r$&C1U*ng<5e_FT{J znvLd?ZSnMXT84oEdhvlIACfaC6Fk}|F1DtJe{ar3vjUqI5;?j3e zG$ZpawrqRDB%h?Z^eLW3cK%QVjAd5Ma3$!Ld_X6}f_z8^z>^L0%#3~+;t2o{Pe`^M z6A}FdV+T;dyR>ma=6!cbjMVcB$)QL8cZ=f+Q$~A&`th632Ww zw)KW#J0Zke7NW6bY*s7Gn^!VoWusLrr;_Ul%#*3K48hu3=T&~Ndt-qomt$PE;YK7h z$-e5Um9VqFo)wu}7~#Kx0*KT4bpC!8`Wau0(CDZsOrIcQ5|`>QqAMuT#PX6`8tGhn zcv*fT+I%e{2uWpUZProt1Nr=S8Bhz`<~SNA8)WfPA)c8`SYe zXSB4_RH;%yB!^(@=wY3^!QgLB$g1hw8X6xmO36Ul99x$y^z?64JDKd*cM`HcNX}-p z%ER$j$n(7EjJdW-cbr_WM~5`*o;e9_ zjx`#{)z!DJ=*tp)QfJe>#{Gm%E%O?zWSwpZXYI^uZPX)PJ$o9t>asQ8UsSJ;F{ht^Bk7e~ z`f@|grm5$rWp8wNi}W~oEzQ|1m*mKWNyP2lJ<6Vag**O0;j1yHA5_dqmmDB@V%5U? z&KERsVw9w7)$Z3v#Bb?v9|hz*1*-9uHu4aEF+ zgdurZT^)}o$Md?=HMI8rRKGc8of4gSR8YYZ5ef(7q@%WeWo|Umc495h(DiLY#NFD~ zak`JB5+}a8KJ?=dAb?0D5J)8K`+5}>LF;iVdC=PJ$F^{8yAu1e3r$y8P)t_dzDnsb z;yNLcp5(oj@m;&+KYG`}cFxS{sy|Il*K)r-)f%NA$eeipJ8n%<&#;eJwLTpeyc@U3@*_>e&$ z_>Kt;th)ONR<09SrLEwM8H?>g%E!6Z;;`=cW#2@oQO(|{Ac-3SVeJ@c;aR&d+0EBE zv{ng|1utvgW?sFlxq9L&MQz)|Hpx!hR;7Z!h>cVY+xKzl{| znE;84Ap1%=wkLwqxpVCakrG@KrV*IXe?CwOM4u%%Gv3qTadu-jXXX@7v*wMd`}m<6h>$Ov|>%T#5Y7x+;^xH_XWuXbgl%-+eSnT*sK%`X)ffn zEn*4`UX&MsSfN1VYI$HW8M&)joWVJAI7;W3g6YncsYcHSPiLB_w_U5ZsEFZ@Irk0f z?D+krJ_JBr7ncjq7W~XZep#7J*Lrt4d_2daG6QYphoQ~umun1Snhn^UeJ(-l^bazi zrs6X1kDNV$hW1*w;|k0zpcpVj{lngSqcB)ueSj0|azoM}FyJ0A$^s0=9L3f?*M4%IDeVG+UNEoz| zNZPV7b5R^`hQ;_Gxq7={^sby4lfO(YO76U7frHm!M|5K%j@ zVoGFJeJ9atdu@iyypK29;SswnqlFJ^yd)Ax_>YM{5JPlLQ6v&UJp{fY!U|`UNrDc# zz?~gf?mZ)MOVV~=Y#E4)lc@}M7>d`n=T;G0G!>gX#tzeSkr}T$mW^+uQ{^hQ%FDVH zOj(|e5}(;Lv*D>aO8ULCq2}k;8sl3tn`l_BdxTEzs-9$IJ7Y?A z?W8PYm3nJ(a~8|daAM?H{{{2@DRR|BN7|(a(Wqg*HQb}!(hx(@>?+g=gInwly$keL ztMUX)O=@i#1W1QWceDfg3U?Fb?ZmQ>Hp71Fvq#f`AZ_CTvN$&2d>f z7s5jq0JXtLRXiuf{o|-=u@|bl3hD2uczY4_y3R>^0NE2x>(EYaqwHecy~C~J*2;q) zZ`uu0&WHCv+nwxtaDd!^FU$~;v3K0tz{B2LXk0D_Z0$Az(-EfdDUqV;CaJ^KBVE&Yrkm4w-JW~x;Gos**88hWycn8?s6utV`xzQ@V#NC` zD9h$~M11=@UFK%wv5FnHh?8TgywyV>UHhP=`ioIG!b>#B_Asnu7;7 z9vaJ}1IonSbg62c{p|H~Xf(SfJmPk%8pN?fM_h7U>0bKeOPH@3>(Nw(Pf#btA0V?e zRh$^S4OfS%Jjx=rwi{1krdP)6vfM;9;X5q~0D?jLJIbsy{0P@GL~k6}v>1@0?>R7a z9*MZ%d%HyAx?`yN%{vL%oHfV7O?QwvgMV1QOG1tCP7xw? z80>7ww#0lgG+mu^HAjRwH@?$#FN1EOf&OK0I8TsBndUj)0*8G8>RV;a^$FajgIcYvP(PG z#YfHr%3MSh`3x{Y*kr}uwJ~52VZ&9XJ&r|#wq~|+l+cA4aErX%5n+~8Qpq_;EDYg4 z4Iq*TAd*QwAQD0K1&Qw2NvMIWUR$g)dTBkDqVHfa8l@`86Ss&mEBT`$Bl)))VnjkW z)MSBiCw9?gK8L$WcbCz%GCam`PMn>dqfNlS&%-S#c7{*qLXdw4U0X-&scSI|&800Y zb79(hVM>o!KLgfQMaZDwJDu0a%r8K?J(xC;GWOw-UW#aa7tG-?6_UEBIu-$W*>-Nh zf*ciwJps5WI#xTVkm47lMlLKzMjlQTT#NbO6IGzi?WYwh$-;ET_Jl|v{b)#fXS$FV zupoo+1o(sP<&9Si>4BG3odiDE>CSiFu^gx~DfFsYf`S{Y=9)Ef6&uY|9Fk&eiqRhD zyl-bWa>`tb_6}ss-E!i#;;$c>oUZ1}(buwLYl;V?Z;uSk)bH*jjRo-a?~G6~5oS0; z6nn~E_zrkQR;$Ao&aT^W^)%39O!K7n_NFbAT zUuHTn?^K8$dy&#&%a0*}WU0Q!eXdSVt{ijN?TvncUNmzS)kkiW=xY!!sWZ;l*~@1J z(FM!0U!L$tEu)@PNd%Ka01(D#0 z@QaBjoFP+5`&%~}Sum?kD_imQLY0#@TRbn4hkq{)Nyep~9_djTFK#0J60&oZ$r&6( zD3!r=EHNPDnX_S)ilX&ToWbB46cOqd4^gv71Ig54fr2;TNo%96`bE~#k90)z>-05q`j@ae0b;lch zirJbLPClMG^PLM5D>{^=I^5p)Tj*Y|Me37L3g=7}D%dI_^VKsN#Fq4o#4JP$+;b{z zp+&}=6!<`6IZPoRE1nBB6XB-HRX~Tpvgl?S0ea%iOX*Z>M6)P5p3rgyR$=s+L7F+N zOBr<5?9#f$0Wfy51H5l-Q<%L4!8Rcn^2L%DUq+!gE2a+sfg}QcE=0-rk>lV=B$5dr z!_San7pPR=TCR<*QJQJY@~Bh<3l1jACDy9d7nyor6rN;O=17=>g%yXh!dGVXI3SW> zOOHPj;s_*NOqrvRV~SGdI-6W0z3$P2&ER+TW+wf}p+FM_MFm^e(6RYQS)*WK7aI=! zlPEmy)}!l=vz3UyYxV1N{tC&2Gi+F@SQtrIiTWle#}Z%=&Y_pAawBRi3{Izx&PIm# zcU+2;gyZvala3v?=rzYXloN1wuq}-vZR2Akh`Dh?m7Oxg)^aLChVry!%3+E|PCLS7 z7h`iB?OlBlHNLod5Jew{bh|Z*1q1PD6LsdMcBgg}s3QV%^MeRSwiG_1ZzgsfOow@r zp{gX4W-};WGpgyRtx;^X5qkU0LfE_1xOCs4>P8Z?n4Rr)h#qS+uQa;s6L-%OueKi4UmvKHi*|)6Vt;W zsbHE)gVQo1JHls0pr3~df!;zecwXWoAi>(93n(Gy1dDivJe>? z6uwW}(^*=Mu6OsHKLLIu5v&@GAZ-AFNqfY7pH%~UD9Rl=mb2jgOKNs(DuJF?L5 zD`tixzmA;cU{$#7tJh?nm2Fp_LJ-zfO*qD~)I(ktJ4Y&+WWy{EXJ|Ea&U1Cz2q>_| zVyB|WS|%jxik(AwTkOccZ(<{@tfHR6;crjOw>j(frUUg zIdJVyaE_;pP9@grA8neVU}j4T42eDWH9Z{6Qes1-Db|-TDZ%r*rJ=mC-Xv z^eYM6x7;O6-R{9X@T{j>O>f2KaVkp8KKb>CZ12<&iuDHaRj+i^uRg|uVXL8u8p?|i zVWCBAalGHT?^6T3FDc61RKxilrs`t1Iwt*mV|=4^NIjJlv6nby&(IxQdR-?d4^xA%88L__D4Z(1uZIzy_mM%Ek9kd{36(_ zA#~i$=p!V!d(}!XpNohshpyuss{6t0=S&*Ew+hSW!D6absw-4w!&(NFAY7N76w`%j zx))uqY8z!t)$n@JGI})18`W_larcd1To63Oa6d`-k^v>j#&wh=mCQstJC{Jp&!c7ftKR7Ha@WYW zeQ|z}hY;o1Lk{4LyN+AGMrQ&9{Px|3i^dn!UZGNWL%|}3>F1(sWT~HlYHC(I)Ac8l z+Y7nsXNXRH+`KA@FR28=3E@c(g;U2RRea-mA3~?e6rbk4L}binMl7shW*_{ix~KZ3 zOhTrncALTWiH?t$0+zr{+O6sl1HC7|g+$6l+%6_O{nIB?@L3 zn3!y`Op`JJ1p@m0DWo7|zzLHJF_ObD#hHzaW@cj|%iXjJZ1Io;$FqNd~%fduG5I}lDZJc^&G1ou)K6+7ikNG8;&u~Sl~nx{ci z*;6Eku>|o2PQ^~8Pl*KcAe@ypDs)#Esn~*HQ^HjJh$r5!z^UXxIjV6|r|>~OBon|v zJ5r_yC#h4_Q^tlz@TL$?5~sj|c?zARhn%T}P0F3(rlb=HCh0|fG&vPFAfI@t*i_wH z#|2G6Q&}P0tffsAJry=8aUh$OH7Hf!K{!&T%0pyQbReBoPVx!SNO=%VRqZ4=DO0?H zcMwgI9g3Y*JCmUV)PiszoaBc>rmCl6rpc_Sp;HJZ6+I0r-20VRMAtJA=pafDtVPWNGEXw*r~FngcFq^_Z2d!p#;#W zpel1z(5bB}UM;>g_?XmaZK#SG`Tzg` literal 0 HcmV?d00001 diff --git a/openfe_benchmarks/scripts/generate_results_archives.py b/openfe_benchmarks/scripts/generate_results_archives.py index 50798fa..04ea613 100644 --- a/openfe_benchmarks/scripts/generate_results_archives.py +++ b/openfe_benchmarks/scripts/generate_results_archives.py @@ -346,7 +346,7 @@ def run_generate_results( archive : Path, optional Path to the alchemical archive file (.json.bz2) output_dir : Path, optional - Directory to write the results JSON to + Directory to write the compressed results JSON archive to system_group : str, optional Benchmark set name (e.g., 'jacs_set', 'solvation_set') system_name : str, optional @@ -494,12 +494,12 @@ def run_generate_results( e, ) - # write out the data to a json file - output_file = output_dir / "computational_results.json" - with open(output_file, "w") as w: + # write out the data to a bz2-compressed JSON file + output_file = output_dir / "computational_results.json.bz2" + with bz2.open(output_file, "wt") as w: json.dump(gathered_results, w, cls=JSON_HANDLER.encoder, indent=4) - logger.info(f"Writing results to: {output_file}") + logger.info(f"Writing compressed results to: {output_file}") logger.info( f"Done! Found {len(gathered_results['ddg'])} DDG entries and {len(gathered_results['dg'])} DG entries" ) From 460eaab8f03c211b621a6a07e529ea9006deedf7 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 10:55:16 -0400 Subject: [PATCH 18/23] Add passing of package versions --- .../scripts/_example_plot_rbfe.py | 28 ++- ...st_example_mutlinetwork_rbfe_submission.py | 6 + .../_no_test_example_rbfe_submission.py | 6 + .../scripts/prepare_metadata_submission.py | 196 ++++-------------- 4 files changed, 82 insertions(+), 154 deletions(-) diff --git a/openfe_benchmarks/scripts/_example_plot_rbfe.py b/openfe_benchmarks/scripts/_example_plot_rbfe.py index 3b3c66f..1c2206e 100644 --- a/openfe_benchmarks/scripts/_example_plot_rbfe.py +++ b/openfe_benchmarks/scripts/_example_plot_rbfe.py @@ -1,5 +1,6 @@ import pathlib import json +import bz2 from gufe.tokenization import JSON_HANDLER from cinnabar import plotting @@ -10,6 +11,28 @@ OUTPUT_DIR = "outputs" +def _load_results(results_file: str) -> dict: + results_path = pathlib.Path(results_file) + compressed_path = results_path.with_name(results_path.name + ".bz2") + + if results_path.suffix == ".bz2": + open_func = bz2.open + path_to_open = results_path + elif compressed_path.exists(): + open_func = bz2.open + path_to_open = compressed_path + elif results_path.exists(): + open_func = open + path_to_open = results_path + else: + raise FileNotFoundError( + f"Could not find results file: {results_path} or {compressed_path}" + ) + + with open_func(path_to_open, "rt") as handle: + return json.load(handle, cls=JSON_HANDLER.decoder) + + def main(): """ An example script which can load the calculated DDG values from RBFE calculations and plot vs experimental data for each system. @@ -18,9 +41,8 @@ def main(): - Does not plot the DG values """ - # load the results file - results = json.load(open(RESULTS_FILE), cls=JSON_HANDLER.decoder) - # check we have DDG values + # load the results file, whether compressed or not + results = _load_results(RESULTS_FILE) if "ddg" not in results: raise ValueError( f"Results file {RESULTS_FILE} does not contain 'ddg' values, cannot plot" diff --git a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py index c084f26..797299b 100644 --- a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py +++ b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py @@ -74,6 +74,9 @@ TAGS = "rbfe,benchmark,openfe" SMALL_MOL_FF = "openff-3.0.0-alpha1b" WATER_MODEL = "opc3.offxml" +OPENFE_VER = "1.8.0" +OPENMM_VER = "8.2.0" +OFFTOOL_VER = "0.18" if __name__ == "__main__": setup_file_logger("log.txt", level=logging.INFO, print_console=True) @@ -121,6 +124,9 @@ summary_suffix=SUMMARY_SUFFIX, small_molecule_forcefield=SMALL_MOL_FF, forcefields=[SMALL_MOL_FF, WATER_MODEL], + openfe_version=OPENFE_VER, + openmm_version=OPENMM_VER, + openff_toolkit_version=OFFTOOL_VER, ) logger.info("✓ Generating submission metadata completed successfully\n") diff --git a/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py index 77b7334..e3bc26a 100644 --- a/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py +++ b/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py @@ -33,6 +33,9 @@ "github.com/openforcefield/alchemical-benchmark-resources/submissions/2026_03_17_openff-2.3.0_jacs_tyk2/alchemiscale_submission.ipynb" ) TAGS = "rbfe,benchmark,openfe" +OPENFE_VER = "1.8.0" +OPENMM_VER = "8.2.0" +OFFTOOL_VER = "0.18" if __name__ == "__main__": setup_file_logger("log.txt", level=logging.INFO, print_console=True) @@ -76,6 +79,9 @@ system_name=SYSTEM_SET, submission_date=DATE, summary_suffix=SUMMARY_SUFFIX, + openfe_version=OPENFE_VER, + openmm_version=OPENMM_VER, + openff_toolkit_version=OFFTOOL_VER, ) logger.info("✓ Generating submission metadata completed successfully\n") diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index 0471c84..4748bbd 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -1574,156 +1574,6 @@ def _full_protocol_setting_notes( return "\n".join(output_lines) + "\n" -def _render_protocol_settings_text( - protocol_settings_list: list[tuple[ProtocolSettingsInfo, list[str]]], -) -> str: - """Render protocol settings into plain text with consistent indenting.""" - if not protocol_settings_list: - return "Protocol Settings: TODO\n" - - def _format_value(value: Any) -> str: - if value is None: - return "" - if isinstance(value, bool): - return "true" if value else "false" - if isinstance(value, (int, float)): - return str(value) - return str(value) - - def _format_identifier(identifier: Any) -> str: - if identifier is None: - return "None" - if isinstance(identifier, str): - return identifier - if isinstance(identifier, (list, tuple, set)): - return ", ".join(str(item) for item in sorted(identifier)) - return str(identifier) - - ordered_settings = sorted( - enumerate(protocol_settings_list), - key=lambda item: (len(item[1][1]), str(item[1][0].protocol), item[0]), - ) - - primary_index = max( - range(len(protocol_settings_list)), - key=lambda i: (len(protocol_settings_list[i][1]), -i), - ) - primary_settings, _ = protocol_settings_list[primary_index] - - def _parse_full_protocol_settings(value: str) -> Any: - try: - return ast.literal_eval(value) - except Exception: - return None - - def _format_path(path: list[str]) -> str: - formatted = ".".join(path) - if formatted.endswith(".val"): - formatted = formatted[:-4] - return formatted - - def _compare_full_protocol_settings( - base: ProtocolSettingsInfo, other: ProtocolSettingsInfo - ) -> list[tuple[str, Any, Any]]: - base_obj = _parse_full_protocol_settings(base.full_protocol_settings) - other_obj = _parse_full_protocol_settings(other.full_protocol_settings) - diffs: list[tuple[str, Any, Any]] = [] - - def recurse(path: list[str], a: Any, b: Any) -> None: - if type(a) is not type(b): - diffs.append((_format_path(path), a, b)) - return - if isinstance(a, dict): - for key in sorted(set(a) | set(b)): - if key not in a: - diffs.append((_format_path(path + [key]), None, b[key])) - elif key not in b: - diffs.append((_format_path(path + [key]), a[key], None)) - else: - recurse(path + [key], a[key], b[key]) - elif isinstance(a, list): - if a != b: - diffs.append((_format_path(path), a, b)) - else: - if a != b: - diffs.append((_format_path(path), a, b)) - - if isinstance(base_obj, dict) and isinstance(other_obj, dict): - recurse([], base_obj, other_obj) - return diffs - - def _full_protocol_setting_notes( - base: ProtocolSettingsInfo, other: ProtocolSettingsInfo - ) -> list[str]: - diffs = _compare_full_protocol_settings(base, other) - if not diffs: - return [] - notes: list[str] = ["Detailed protocol settings differ:"] - for path, base_value, other_value in diffs: - notes.append(f"- {path}: {base_value!r} -> {other_value!r}") - return notes - - output_lines = ["Protocol Settings:"] - multiple_protocols = len(protocol_settings_list) > 1 - field_names = [ - "protocol", - "protocol_library", - "timestep", - "temperature", - "pressure", - "forcefields", - "small_molecule_forcefield", - "partial_charges", - "equilibration_time", - "production_time", - "vacuum_equilibration_time", - "vacuum_production_time", - "solvent_equilibration_time", - "solvent_production_time", - "lambda_functions", - "lambda_windows", - "lambda_schedule", - "notes", - ] - - primary_order = [primary_index] + [ - idx for idx, _ in ordered_settings if idx != primary_index - ] - for index in primary_order: - protocol_settings, identifiers = protocol_settings_list[index] - output_lines.append( - f" - protocol: {_format_value(protocol_settings.protocol)}" - ) - - for field_name in field_names: - if field_name == "protocol": - continue - if field_name == "notes": - if multiple_protocols or protocol_settings != primary_settings: - notes_lines = _full_protocol_setting_notes( - primary_settings, protocol_settings - ) - else: - notes_lines = ["Applies to all edges"] - output_lines.append(" notes:") - for line in notes_lines: - output_lines.append(f" {line}") - continue - if field_name == "forcefields": - ff_value = getattr(protocol_settings, field_name) - if isinstance(ff_value, (list, tuple, set)) and ff_value: - items = [str(x) for x in sorted(ff_value)] - output_lines.append(f" {field_name}: [{', '.join(items)}]") - else: - output_lines.append(f" {field_name}: ") - continue - output_lines.append( - f" {field_name}: {_format_value(getattr(protocol_settings, field_name))}" - ) - - return "\n".join(output_lines) + "\n" - - def _render_keyed_values_yaml( section_name: str, value_keys: list[tuple[Any, list[str]]], @@ -1968,7 +1818,7 @@ def _make_zenodo_description( if used_alchemiscale: workflow_text += " and Alchemiscale" - protocol_settings_yaml = _render_protocol_settings_text( + protocol_settings_yaml = _render_protocol_settings_yaml( metadata.protocol_settings_list ) benchmark_system_yaml = _render_benchmark_system_yaml(metadata.system_info_dict) @@ -2094,6 +1944,9 @@ def process_network( system_name: str | None = None, forcefields: list[str] | str | None = None, small_molecule_forcefield: str | None = None, + openfe_version: str | None = None, + openmm_version: str | None = None, + openff_toolkit_version: str | None = None, ) -> tuple[Path, Path]: """Generate submission metadata from one or more archived OpenFE JSON networks. @@ -2149,6 +2002,15 @@ def process_network( Optional human-readable label for the small-molecule force field. This is required when the archive contains a custom force field encoded as serialized JSON or XML. + openfe_version: + Optional OpenFE version string to include in metadata instead of any + auto-detected versions from the archive. + openmm_version: + Optional OpenMM version string to include in metadata instead of any + auto-detected versions from the archive. + openff_toolkit_version: + Optional OpenFF Toolkit version string to include in metadata instead of any + auto-detected versions from the archive. Notes ----- @@ -2291,6 +2153,14 @@ def process_network( merged_metadata.small_molecule_forcefield = [ (small_molecule_forcefield, ["override"]) ] + if openfe_version is not None: + merged_metadata.openfe_version = [(openfe_version, ["override"])] + if openmm_version is not None: + merged_metadata.openmm_version = [(openmm_version, ["override"])] + if openff_toolkit_version is not None: + merged_metadata.openff_toolkit_version = [ + (openff_toolkit_version, ["override"]) + ] # Build content summary from combined data # Get list of source file names @@ -2499,6 +2369,27 @@ def main(): help="Custom protein/solvent force field labels when the archive uses serialized force field contents. Repeat to add multiple values.", ) + parser.add_argument( + "--openfe-version", + type=str, + default=None, + help="Override the OpenFE version written into submission metadata.", + ) + + parser.add_argument( + "--openmm-version", + type=str, + default=None, + help="Override the OpenMM version written into submission metadata.", + ) + + parser.add_argument( + "--openff-toolkit-version", + type=str, + default=None, + help="Override the OpenFF Toolkit version written into submission metadata.", + ) + parser.add_argument( "--small-molecule-forcefield", type=str, @@ -2545,6 +2436,9 @@ def main(): system_name=args.system_name, forcefields=args.forcefields, small_molecule_forcefield=args.small_molecule_forcefield, + openfe_version=args.openfe_version, + openmm_version=args.openmm_version, + openff_toolkit_version=args.openff_toolkit_version, ) logger.info("\n✓ Successfully generated submission metadata") From 4dae711a003adf88302c7d03ba6c1f6fe8c0757d Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 11:13:07 -0400 Subject: [PATCH 19/23] Convert zenodo_description back to markdown --- .../scripts/prepare_metadata_submission.py | 32 ++++++++++--------- 1 file changed, 17 insertions(+), 15 deletions(-) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index 4748bbd..ae5309d 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 """Prepare benchmark submission artifacts from AlchemicalArchive or AlchemicalNetwork JSON files. -This module generates `submission.yaml` and `zenodo_description.txt` from one or more JSON archives +This module generates `submission.yaml` and `zenodo_description.md` from one or more JSON archives exported by OpenFE/Alchemiscale. Supports single files, lists of files, or glob patterns with potentially different protocol settings. @@ -1864,7 +1864,7 @@ def _make_zenodo_description( network_keys_lines.append( f" - {network_key_item}: {', '.join(sorted(set(systems)))}" ) - network_keys_section = "**Alchemical Network Keys:**\n" + "\n".join( + network_keys_section = "## Alchemical Network Keys:\n" + "\n".join( network_keys_lines ) @@ -1873,25 +1873,25 @@ def _make_zenodo_description( f"openfe_benchmarks/results/{submission_id}" ) - return f"""**{title}** + return f"""# {title} -**Overview** +## Overview {content_kind} benchmark results prepared from {source_description} JSON file(s) generated with {workflow_text}. {content_summary} -**Repository Reference** +## Repository Reference This submission is linked from the OpenFE Benchmarks repository: {repo_link} -**Software Versions** +## Software Versions {openfe_version_yaml} {openmm_version_yaml} {openff_toolkit_version_yaml} {network_keys_section} -**Recommended Descriptors** +## Recommended Descriptors {forcefield_yaml} {small_molecule_forcefield_yaml} {partial_charges_yaml} @@ -1899,10 +1899,10 @@ def _make_zenodo_description( {benchmark_system_yaml} -**Protocol Settings** +## Protocol Settings {protocol_settings_yaml} -**Rights** +## Rights - License: {license_name} """ @@ -1922,7 +1922,9 @@ def _parse_systems_input( raise ValueError( "Each systems entry must include a non-empty system_group and system_name" ) - parsed.append((str(system_group).strip(), str(system_name).strip(), Path(archive_path))) + parsed.append( + (str(system_group).strip(), str(system_name).strip(), Path(archive_path)) + ) if not parsed: raise ValueError("At least one system must be provided in systems") return parsed @@ -1959,7 +1961,7 @@ def process_network( When multiple files are provided, protocol settings from each are collected and grouped in the output. output_dir: - Directory where `submission.yaml` and `zenodo_description.txt` will be + Directory where `submission.yaml` and `zenodo_description.md` will be written. Defaults to the current working directory. submission_id: Optional identifier to use in `submission.yaml`. If omitted, a default @@ -2021,7 +2023,7 @@ def process_network( Returns ------- tuple[Path, Path] - Paths to the generated `submission.yaml` and `zenodo_description.txt`. + Paths to the generated `submission.yaml` and `zenodo_description.md`. """ out_dir = output_dir.resolve() @@ -2185,7 +2187,7 @@ def process_network( title = _generate_title(mode, merged_metadata.benchmark_sets_systems, submission_id) submission_yaml_filename = "submission.yaml" - zenodo_description_filename = "zenodo_description.txt" + zenodo_description_filename = "zenodo_description.md" submission_yaml_path = out_dir / submission_yaml_filename zenodo_description_path = out_dir / zenodo_description_filename @@ -2242,7 +2244,7 @@ def process_network( def main(): """CLI entry point for prepare_metadata_submission.""" parser = argparse.ArgumentParser( - description="Generate submission.yaml and zenodo_description.txt from OpenFE JSON archives", + description="Generate submission.yaml and zenodo_description.md from OpenFE JSON archives", formatter_class=argparse.RawDescriptionHelpFormatter, epilog=textwrap.dedent(""" Examples: @@ -2283,7 +2285,7 @@ def main(): "--output-dir", type=Path, default=Path("."), - help="Output directory for submission.yaml and zenodo_description.txt (default: current directory)", + help="Output directory for submission.yaml and zenodo_description.md (default: current directory)", ) parser.add_argument( From d09a230de8f9e4742ba72c0f216e648785e15dae Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 11:31:36 -0400 Subject: [PATCH 20/23] Update all references to computational_results.json to bz2 --- .../scripts/_no_test_example_mutlinetwork_rbfe_submission.py | 4 ++-- openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py | 4 ++-- openfe_benchmarks/scripts/prepare_metadata_submission.py | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py index 797299b..8fc0127 100644 --- a/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py +++ b/openfe_benchmarks/scripts/_no_test_example_mutlinetwork_rbfe_submission.py @@ -97,7 +97,7 @@ # Step 2: Generate computational results logger.info("=" * 70) - logger.info("Step: Generating computational_results.json") + logger.info("Step: Generating computational_results.json.bz2") logger.info("=" * 70) systems_local = [ [group, sys_set, os.path.join(OUTPUT_DIR, f"{network_key}.json.bz2")] @@ -107,7 +107,7 @@ systems=systems_local, output_dir=Path(OUTPUT_DIR), ) - logger.info("✓ Generating computational_results.json completed successfully\n") + logger.info("✓ Generating computational_results.json.bz2 completed successfully\n") # Step 3: Generate submission metadata logger.info("=" * 70) diff --git a/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py b/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py index e3bc26a..aa6291a 100644 --- a/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py +++ b/openfe_benchmarks/scripts/_no_test_example_rbfe_submission.py @@ -54,7 +54,7 @@ # Step 2: Generate computational results logger.info("=" * 70) - logger.info("Step: Generating computational_results.json") + logger.info("Step: Generating computational_results.json.bz2") logger.info("=" * 70) run_generate_results( archive=Path(f"{OUTPUT_DIR}/{NETWORK_KEY}.json.bz2"), @@ -62,7 +62,7 @@ system_name=SYSTEM_SET, output_dir=Path(OUTPUT_DIR), ) - logger.info("✓ Generating computational_results.json completed successfully\n") + logger.info("✓ Generating computational_results.json.bz2 completed successfully\n") # Step 3: Generate submission metadata logger.info("=" * 70) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index ae5309d..f20c8d5 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -1940,7 +1940,7 @@ def process_network( license: str = "CC-BY-4.0", used_alchemiscale: bool = True, summary_suffix: str | None = None, - results_file: str = "computational_results.json", + results_file: str = "computational_results.json.bz2", submission_date: date | str | None = None, system_group: str | None = None, system_name: str | None = None, From 9c8529696dcada6ecd0246149c009a6220821846 Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 12:19:42 -0400 Subject: [PATCH 21/23] Update zenodo description --- openfe_benchmarks/scripts/prepare_metadata_submission.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index f20c8d5..e1e050a 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -1654,8 +1654,8 @@ def _render_benchmark_system_yaml(system_info_dict: dict[tuple, SystemInfo]) -> network_breakdown[si.benchmark_set][si.benchmark_system] = si.network_key benchmark_yaml = """ -# BenchmarkData provenance (from openfe-benchmarks planning script) with associated network key -benchmark_data: +## BenchmarkData Provenance + (from openfe-benchmarks planning script) with associated network key benchmark_data: source_repository: https://github.com/OpenFreeEnergy/openfe-benchmarks """ @@ -1864,7 +1864,7 @@ def _make_zenodo_description( network_keys_lines.append( f" - {network_key_item}: {', '.join(sorted(set(systems)))}" ) - network_keys_section = "## Alchemical Network Keys:\n" + "\n".join( + network_keys_section = "## Alchemical Network Keys\n" + "\n".join( network_keys_lines ) From 441c133c1122153d9e196ac13efeb8b53737e20f Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 13:50:21 -0400 Subject: [PATCH 22/23] Update zenodo description --- .../scripts/prepare_metadata_submission.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/openfe_benchmarks/scripts/prepare_metadata_submission.py b/openfe_benchmarks/scripts/prepare_metadata_submission.py index e1e050a..7f73baa 100644 --- a/openfe_benchmarks/scripts/prepare_metadata_submission.py +++ b/openfe_benchmarks/scripts/prepare_metadata_submission.py @@ -217,9 +217,7 @@ class ProtocolSettingsInfo: pressure: str lambda_functions: str partial_charges: str - small_molecule_forcefield: ( - str # mirrors definition in OpenMMSystemGeneratorFFSettings - ) = "TODO" + small_molecule_forcefield: str = "TODO" forcefields: tuple[str, ...] = ("TODO",) # sorted tuple for deterministic ordering protocol_library: str = "TODO" lambda_windows: str = "" @@ -2148,13 +2146,16 @@ def process_network( if forcefields is not None: if isinstance(forcefields, str): forcefields = [forcefields] - merged_metadata.forcefield = [ - (tuple(str(ff) for ff in forcefields), ["override"]) - ] + forcefields_tuple = tuple(str(ff) for ff in forcefields) + merged_metadata.forcefield = [(forcefields_tuple, ["override"])] + for protocol_settings, _ in merged_metadata.protocol_settings_list: + protocol_settings.forcefields = forcefields_tuple if small_molecule_forcefield: merged_metadata.small_molecule_forcefield = [ (small_molecule_forcefield, ["override"]) ] + for protocol_settings, _ in merged_metadata.protocol_settings_list: + protocol_settings.small_molecule_forcefield = small_molecule_forcefield if openfe_version is not None: merged_metadata.openfe_version = [(openfe_version, ["override"])] if openmm_version is not None: From 70932e65ef89ce6a086fd1ab7602be2978f67e9d Mon Sep 17 00:00:00 2001 From: jaclark5 Date: Wed, 5 Aug 2026 14:24:47 -0400 Subject: [PATCH 23/23] Add additional submission --- .../computational_results.json.bz2 | Bin 0 -> 82910 bytes .../submission.yaml | 97 ++++++++++++++++++ .../computational_results.json.bz2 | Bin 0 -> 82633 bytes .../submission.yaml | 97 ++++++++++++++++++ .../computational_results.json.bz2 | Bin 0 -> 11531 bytes .../submission.yaml | 91 ++++++++++++++++ 6 files changed, 285 insertions(+) create mode 100644 openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/computational_results.json.bz2 create mode 100644 openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/submission.yaml create mode 100644 openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/computational_results.json.bz2 create mode 100644 openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/submission.yaml create mode 100644 openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/computational_results.json.bz2 create mode 100644 openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/submission.yaml diff --git a/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/computational_results.json.bz2 b/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/computational_results.json.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..ffd017b24b284c38869cdc6ba1d7407b2ba794bf GIT binary patch literal 82910 zcmY(qWmFr^(>9Ddl;BPX!KDz~S}bW2q_{&N5Q@7LX#2w*ibJqMa0u>NG+3ZWaA^z0 z3zW9h+yB%1{r1j>IkS7so;^Ef_ROAZcXjPN)Z}$+Ma^xuU(#q&EoA;LI>bVo#Dx04 zkCIdrbg%yRzn?C-yoX2MR((22Xh%u@e*&|Ph6pW5kdVMhD*g`u2A(FHm_?J2h(Fdd zBaw~$XPMBEu#ATM!$@=JOqjGO|5+v#kN;^B61D`&UP2_4v1f~nW6HJxOjx#LV;rV- zEbj86i*Fp5(Fbm=QG3k$F6_BuQyU~38_jxF@{n`}u4ciW7L5->7wJx%g$?N<1h&z- zShL3UDCe;4H4-7Mwn6u`cY{qbafUm}awbhm-Co;0#7%n{Prd#9ns>hLW;M!lX|7&U zXk77jvt?B0{x?tSW`sJ4Le=-Mvv?e1k?zL5I`525FT-3fiB(JD zx)pA@M6wsN0o?Yr!fh$u_PM8;dhNKas@k3VUS35tdrfsDt}8Dn)fSOpi&v#_dUe)9 zyxtzGygV%@@KAf(;%%aLuzibfr=^uAwA*eTTH@P$sz`br5|+5uEk&AMqrKp3h4<{` zS0VXEGODp=Z{%w=C5PP^bo5yUd3$@v2wd^yD*PL4ISje%X~(%LZ{x29!zy^amFIeV z?3FOeMUC@_U=NG17&FRZww1=3?yZ`j*-j&$UK?ZYq)?{q9gjw$l3i5$T33lh{enzu z*jb0Sz1@0ulk!|jiC1hxy>RzLE=EB)aYq}DW6@eHlbhwL9$1wQjT9n2=_p zRN{8Ys(IUTr;l&C{no5-iKpUrCx3cb4bW;EA**3>S=QOZiiT5ttZpYX4Ypb`6!-j#dRX!cB)PMgX}LNvNWiYono>fa>yS z9#&EPTWxY}H}{IQ`!pk z-fa9rNeaFJHfg{5WI_F#6goy~p-N$zXJPU^GAH$p0=;y#=WInCh!G#N=o5%PG!E*Q znFjPPG6gA3xq67HrS2Zhk-d{hQILboOQ+L({o(&$%oY$L!r`G>Yj4$9MAdx+5*U`^^;FBW>&q_UG~K>xfs5&2`XG zS$<*<`({HIIz&O5Gr_@9CG(8GQ34}r0sYYV_|B{pzV@IBW&hxEV5OBw^sQC48!(0uUZQJ)H~HHBg_X|x)^@S7Q&Gq(ZE7=SBDf|6Mt7Qx`Q$t?Uk zZhDM@7>YkEpe#3Dv#bO;^DaQr`z*vO+#f!lcp3`OI}?ntV`!)I3xh%B+?g|VzxkZc zhZIry9*y&jyL|~3$knY9#+~MxKFBS#(Xr!xd(X8r)?Lw9-H-DTyM;rdX-~~&jksPg zldl)MJR99$M1M%R%U+)?Os3xQndgq}6Unw&5h14v=-NG%8pg%C4HlYj$cs3OnuHq5 zF#P+4e7`pf?bcDU1v6MzqfXEGkdiQ6jkW`;&`V3kHCLTIs86QBIuC(zpHhYDO3I#V zp&6nf#h$*f>W-EV%QtLcQacn5@m6rKUF_xm=JuQf^kS64^cyLg3!CY8f(3w0&Vns5 zgDkm*1hOSVYg*)y#tKoOsHnD)ri3j!kD7vKa4;$k7CNLJhg%-BC~?l!24$F>%FPZ& z(THQJMB&xj(nWc$B{HYVy(v9y_@tV5Qn6ib1nnWSY) zoRBj?=_a!puH>FIrpiSV}ED%^IVG0d{%;Yv{k$;V^IkQRo~%UKyh!k`pZXc~B)tKAeU%FNB5BE=@O?QHQWIW*$RE;>1km5f}{ zAdeNB*o*>>c;>AVppQNwyLxjugR4ykVd~080~5-lLZoC!cktvffX7#C#l;y=it{YK zq7}?Nrb@J31op-SRy4Q0MI&*}EswEl#|T;MQ370$0Or*|DcJNa0HWYI&yEbNq>wz; zHb+}`85CdSoh4_ z2w^M|g}1k}Ss`WQW}EYA@=7Gd$BW{HZ5U9PXv4W=MG7P(sj#69eA1iQ%z~YaL%xGz zv|?FEgrWu%4_h{@#<@~S!QC*)MzzU4NU)*NzbMD2>M|xzdeBsCrq7IVRnqfhu#38r zF%aSj5^Sb!RTQxROu8W+m|oPNoCWcuOOi#>aC-W3x7mz&UV_3JH0(>>6cd!`K4&mXKl!FCdj{)KlItS9A;p(E&39 zusN6<#vC##7rA`Vj5(`ur?tWqkg_zx*5_PiArAO z(&oZ&VdL1?3gC(W78culA*wA#-IOdWmJEmlfR=TtXn-|w0O#Z!Lwz$Fp<>-+!m*=&5$zFm@*iFbk zF`GikZ!IjK&xW54KfTAZ>$M(;zfe`p)Pb7ZkF2==i-J_J?7xct5m^`%Qz>hgJ%#_L zNBPtuJByY=KZiw`Pk(X*073};;TAhEV@`HK`7|l97hJOA76$iki;i@f(L)V@bBSf2mF-!(ikYD|H{nJZ)n)u&;{-OzXI#iW6*A&sMFWz1> z1&o{h6=0Qo?$^&Qk@EWP{kxjEJXeXOU8uhq*8i(|%3s(JmfM3=oCBo)P4`2u9PN3; z4=Z#wA9c@5N$u|?@yVZ>URNEtIpqL7Ub8>8)d^`2FnamcnNn@(hPqG6hfAR}VWq$O zb!)`ga>pyL2HJRSeNmG7(3ZyU=cd+b9}d`=^(0}*)p*niCPr#uF`?H}MxSL_7}rYZ zi{|(Rc*pReh0^v>bjDVq|C1L8`>;FwGKc(eLa**K2^&V4`?0VvCAxFbrObzGTIeJ6 zerktl;VTwULajAfA zHm*cfg+?}iMPin z50(+qkuiKcMcG5&^2`3g%*81|4EO6^H0{#;>4kSc_s*}auU~K6{CT+j2iJ7F2=d>) zH=25%SsU=*fuZl!W8%_M3UmZ~x`F~|f?Pp?o}Nxxnt-1LOA{s-VhM!*1Jmfl z+d8S`+xhDFPE_ZDO8Xb}Rnhb8oeX^AK3<(5!atWu9D$HVQpHD@oBr1tA14q9TOGjsJO(NtfAiv^#&EQ)mpB{y&z%0Xi%8RQ!c z(G=To-Bg#@Ij+fMQ?Ln-hg*YODnk`LSF!>ZfV)7K3XYNy;gQJ76`!I6XCt!kW<|bi z=Hhro)KcvjJU<1bEbmgC=Pp7u>4BA&kO#?#R#6u7LZKP3#-6>MKav1CpBxx`27+QM z*42Xm3TSg;Nrkkvb4e9vh0+niB|aEB49!x%xLKuczX(W4ms=`6Er**1!zOB5#Eq$$ zoexmMpQu3zv?*X+cM3Sj2*8G^)=!}nLMYRWDaOlDh$6JXE6KG&0Aaz4X3OTm_2%JP zI;67xGEbVRk5_7!jZAertQ}jwjM`2!&6%+h_Q2yzox5{Qoo6}dxvS-9#Pdk>ejX@I8&s0-+ikICxACkK2&_N=jpSw-Fg@<9 zhDO|yXmQjOjgKp(9Da&R83`YA#<1b%DCDvg5fUO4m5rNA#U8P+*!7C!41KqCB1g}P zuL3EQM?O}*$TP222A08-%cE$|wPInX%TPd*96gl_h-DSwhPaxtnDGMTh(!=Yt^^2` zMU#i0-;?*hO$^?C@GS+VIPAi*C{P5?BYG=?pZ%>l|` zsY65QKmp_;GtCyV0*FvC1G#i!OjtjXvi)~|<`?EahQET(p53;t{&!mv%L`ngQ=gPQ z+eEip*o4JloeA@U^K-U&m5le(Yo(OS&s#fnn0acvI1{JT`(33ddIv)zL7fs73L=JU zU*W|fJ0_PA8c1YG(qp--g>9U??F$~3Wn6Oy>Rj@-t2DaH)W6e#%A zLl`#mo)k;Tj(3>Vix_%wdW`Oaiy@C^ak?UQ*LntwYqc$RAw}rXd>O~$j>g!*aAmV8 zBh#RROP6_LzR5y)R&m?(_LMCqv%#5HQpUr+EZhu9I;NaDQwzvmW4VU;N&!(qS6UVf z=6-ZM-eP2nyYx%1#IEo3gzAZ|yY@!ejI^_Kwi%fHRW@e^;U*go!}u+fZGUVVO^L+x zzNWbEE z3uy!0?FlOb&Ty{(8J_D}nJ@hUOCTl?_MasnE!WcfT1y|Y<2~KIhTeRO3!$GQytHhX z6SkS+aW3|pZ zaiPG6>yNS&T0|P^8N0F)ZU>R<^w_P^CV4Zk?V2^E7LWbTn1!LTM{c@aY`cv$S879{ zrA$JxXya0#OjynSHaj{iQN5j|O95EgC4ydJN1c=TWrO@E;^lU#`O!O-_M+>kX$o8M z(FD1Xy7-lFT^1GJZ1*&LpdRXDje_O5WZPKNy=Dc=;vHOJ3BsuP;k}nS9-8x}rGR&} zXoTR>X3ml8R)Q1ED?U>E{T&I)$i?j_m)@fCmF%h#TTe=x^3%C_dwKWlP_&CY$7xDS z%bI8dD8xG|ma0vtu-_~WH`!dGDy$KJsF}IS+Kc^bVkXWlV*#o#Qj|U%x@&2PCT*<`s*KV2o&mvHvbJ$= zR|DZUQ|ZRSN^ z-sRQo&CiJ^mEh*?hUM=xBTo%BQ7boT5}qi}ov5OGw-lxBg4HGVD)_0PD-7SZzsy^k z_E5Ml&#<{9-{Lw9wUbGC!#LR3tz7Fd6e8o6$5OrZ5_VRy5mwAw+vwYM*QKI+Fu#X= z66c`!O|smo&#EJyu?D(+WHQ}u=7%m;PhrW9^Si=Th4`bC$c!}fj1#)qSkO)`A(&7= z8neYNO%ik^v!cJxq_Y|YN|~Etw!=O`n`;Q$`1Z)cM&_(oq~u%%6vsk!3{Xv!+cqV& zhD{#3tKp%60Fn8Q5}l69YA;{jI^aQOV`DOO2dri{o}aVRL?GN(Z}=2^h?Xrn8Z4R&d`LKPkUji^Lj; z$h!^olZ*|`3#qd2CH#5|)jn>^GM;To`lbrmm<$e=glYwl61Qo_SeI$&V*}AMGK;{0 zfg^wymM{;ll96WWLUD^!FL;YX6uA>T2`jK_r7Ci}1#TQgoq3V--2ee?o~#UK%n&K* zIC;Q6%HyQ;KzZn`_cLe<$Ns=)f0FQqWyMTqm$pO_X?qb-a-Qc&Cm*S>9k%X$Z$ltW zMMM6m(9+`{C&`3Gg)Ei!2eea+B>93V)xaN174_!chmR<>L37~fw?D+K+%3MplOo|X zGQ)CL-f%(r0~4ED+?&Gelv;#CU_XySTiT8{TU9AhH<@Wg>o&dyWqc0q6IQrBm`bo3 zvvJB^<2>k4`Hm(ZZ^MiN%C(@S%SETjv$)$f+s0F&`T8F#m_pFV+AMgx?w%lHTqUe+ zr{tPt=L=|*Ic{7o3RLbMzdW&Dv*L~^aA)#m^uj8cxpBu7>rU8O+2r+`+HpGVK@T0B#0mj)tCrnP62=Xgrk=f!%hgASZr1z{f$F_pzxMT6# z7JTF9WHsr$F^zQdRa_C-=|)S+{<4>hb3Swaa-E%ajj6D&&Fg1f;@g#Xnb(CvagD~Q z(>i;0DBMb;#g~f-W6NWnNeLk^Z?TVN4?Ehd(GqrgrBRciC|RGk6~)gA>&kL9vEU6D zz)FezJ+^wKrO& zd~dkt8zXSIDb98N4nwEwjQxCYB!&@U>6X(L_np4Qt)w=v8#yn9dtU8Otn`~C!6x$? z-unmP8V5xGMwZtSl?0boC;Akv_&5t0@KTgkqI9Y?6StN^ZkL5U`_zHjP7DLEtF%1F zS-9u8XH#K@xl}O4W6L!KYZ}F7@?mZ)A_qolirnj%Qk0 z_BU*=JMA|P4n>f~Ky7lF7(gFNHjGe6n*s!1dgU3#JUVs{^-} zAsz^p4;ngnz?5t%qxPFE%P1SEK*4UGp~BkpagV_Q3x6^UhqNf(uJ1Ose4WO2*k1~n zu^g7CE_D~t2rLa1;sF2^tM1rtgts|jMRdvi0{Q_r+nwbgUe|bYHEy*`H4>3#<)RJs9&*;>}2@-x*>+E*-7-Dj5PRG!rPT|O((-P@U8KVMjKRX!s-maGBf z?V+pO9k#6|Lj$#NTu{qKC4sKS1*1KXXzUapL8HmjC&|)KgF6*3S5}ZuWqEnj0O<6hhc73aXYESQIv@B$7RGFv-HO;d-49Wjwp{sB zMs#&7_oaM?pKwsX$QZ)tQnvOY^J?t8^{eqss`18S4b}H^UWg}H+oIoWclm(Pt~q7- z=_*a5rhD z77je^?X&ss9)K|`9o5l!)Y9{I%0I-i;8Nc-RZoMG3!<`(;mJn^IjE^y*7kc*NoXl2lmwJ$xgrh z!Nl!!KfBHU&qD^xlnu^EsEAo8>ujbD){&clDOk1q zt2eR#vGw?Xo8x4dW239zb`9`hY~TPpq5IPFs6HK+9C%EHF3+d@=8Edsw^Xm~$aDrf_Zj{@-md7cT5!n|*=j7Jrlhks2@Ng=4aoKF& zYac!J$qO6CU`+%u(a2=jaiTsVcQBxI4ox`M)2C)dJje>g-+REKrAJVDpSKc0ZOzQn z#VN4A7IKnlU31nb`OvGkRkdWFZx+@nq*^c-zkAPdtl5P)j9iJp2j9)jGR-;6m#q|UJuP@Ql`XhtLN z6H_(umd1}f#kl6+LF6QPL|TJJOjM?b$EteP)d2~S&$xMtv>_@NSTO@J_7mFmAJUA& z+yT!-7GTRkRR&Y6M4jQbPE?)b5CZ-i8hLJw#K3o(WIp`&|)WIPfM^Os;CM zNJV0;o^*F4IQfdlA-~%AJ$WCB(~Mu&%NXnlF%P;DCzlmYCRX*?9SDjh;lLm^J1L}rQnjfL0yOr}I1jz`JGF`rL0bP-? z=qu)fs3bG>+M zcL_ND%Mh_FKXUN#Iol`0g7W4qpxc#Fgq!9=^+_fdA~oyu6Yll9xsxiYp94ev)ej#B z>)r-a2kv@BE_`dB&p<_RYatApuOB+THP<8hr}IT0pAZgh@i#=?^v_D_%2t8KVQ{dRRq_0un)%+sd^wJkxdiN;-d_Yr@v2EO)8w3%>+u+r;Utm zTi0i`&xk1q{ms4V?k-2CXT||DrBTnYfdLicz3K*E%I$~O>3cu<#`p22D%{5Py=ha5 zSSl9D@%%I!EZcnC@|QE&G)da^d%Kly%(JYCuU4@C zN|^PV-3avh;{X98uVySm?@iae4s3iNyD!A3(ALICmip~W&HD;8qVGM@jWW8Z1yk5} z-#xeh31&2E=9hV}klu%1J$v@z0tidwf-xJfh@Eu_ZY1X*e%?My@*On7QZd^BfG`sD}oZHhAmFU3OzhmKPG}WclGaUI|_jWS(Dy7 z0=YXs##@dg^Ae>epn~21cUKeU#aYH9m+A*SPg4Wj_nthyhH_n*_d{TEY|0G~9@KhYK$({(^o9yu1uDwW^rgoch+Dnn(t=iA>)|H zU;4S_#h7C~{66!irHu|oVc%jJ@}+&#cKZJl2$M1B9U5_;?Iw;S>^}-k)Yj}ReQ5>= ztcFh>$J{n#(60+jY<>mze2j?`-Vwf%IxutaNWE*)m{ZSc#AnZuMNsoF^gm_qok=qR zP^E32w)XP=sM(0jl;kWib$JAmsG$jA4IIt>nL-pwzqW(l8lmaBHnngd9vHaf%qL4w{5jY2aiL597li$$`TxMYE_tu_W;_fo*_yH@ zQW;*FOTF`2L(I{J3!7x=!lfUfC1$sK6SkL z`BftH`z8&9Ypz^B|6tiD-{1R~M=O|lp7wSDD~F=92h{0Fc?4Dz`qWY5gAeRfI~;YP zf;E~fHA4nwT(F5@io2}$$(J+bjw#hkioX|cpbclI(^)3I2l?2>E)dtIs#W61-i=}NK;H$du1A*zYx+glkauT!4VhZiq+mnLd=IkwTdH^P#u9s)-Hp30r+ z=7E@vyT2Yx*x@oJsrZr=(A_u5sbyR}P2~&=cLc5x(^uUewK`<4ONwk5eru?QN}If0 z_FDj0W)`Z#m>;f+2B|&euKNaPc*Y0-gJ;z3nk(Q>IecH`ZQ3NU3uQEBxlBa8I2$Wp z;0fdxAMtk>QJJ9dhpW5#)ubH`PRLy68m}Lqu z&V8?V+b?Ie($n(4a!mggt*j9KOu?0&J@ZPizNh`G6uzT(^2El|1E!|?yL6}9 zc9NLdVcU}Q%L+3wh8(5x3w#}T=k;}v9I>y=oTE`?V03DB6Yuu{*YeWA^P41lcwgL! z8=6^9*`VSwL&nwTunhE~zzuag=UF~G2qQYYJ2ZCFFHN9JrL0)AyXv;OL{b!4T=m`+ zH=74v;_pcNdoCNZvIh_C((qp@@TvgC^JtWH3^frxF0)Id|C=FcEu{#4-Spa_mwSva zfR}KX7JJ4H-H-hVOd67*|KBXhCvr2{N@{$Il%HgaQcDSxJvBA=@rdtu@!1sDG|&5= zyHd6Xm?nySl|5}N>I=hqJ2#- zdq#$F&`t*2o81-B%wyDMn!$^js*uNy)o*s0)`Q;6ysyUD^D9m1oA!ve?>JaVD#zmS zY1Li_ik|ZAXc?GNYV;KTFwj8+cA{zz!!Fxouydf@u*zd*HhaxMzPx~yzEq5>7h}b8 zdm2m*nv+p90k?3loUXygVzDv|GOb2|?WR1b`a~9+<;PE3l$E8~C=nGDXMZ# zLpE@ZX+}%_nED9?OdiVlaczd`a!ha0j}-wUCoTT9aM=s5AQ}hliZb%*u%obWI7a_= zQO-_Zkpj`)PE}O-J2($z&?{aLlb54N$Zn8l(Kr#C>Nk4c0-8+x(q|s!aPh{zCOZqI z?9#=VxnZn!yJ75*Gc2q3tu* zGd701Ihzi9@JD&?*jK0ZncualAeM$Eb(LC#Gikm(I)7*uejz=2?u6|tO})CKJ|>}6 zHxiUvB-d6bX^i?~xss}K;Sl<3{7bK2A^6$R94{v!n*NcbB$23`NAp~o>p61=$>GO{ zA-$(I#RR%FO!?{t_f&&JhOWyK26ca19`IP~dorEl&NF=OA&$II)4j;~lieQd_NVA0 z>XOyKw%K8!7aRG8nbVtBEQ1fmWA`jGkLu=`Wax7r)T8PHRiCeZ8-MY}hAM&@LGt|G zAu^C1K4(026{(^p8F_p0Ci+vid5Gk`Rn1RwQVX5W<}1uBQsdKhgMNl4<-~O6HN@T- zstL~*?Lt~ewrp;V7255b-ZOde(EVqp1_Z7VX5L5hJtp8ohRwT!cdf}=IZ`hEPKB|z zy$hE8OZczD_82iP6Rh7)adW1-0tgD$50yI(SoPjH7IMv}EYV`rw6ae-&}tjf4ZLJ- zj^U&g8m|!L(;CLtR+E3?+<)yRlr?Dha%hB~h1R`Q8P^i{dJ!hA-P{aV{D6F@!(?Pa}t(ez64%XP)no8C?D}P*@Kh= zEL*m^=hO_tc0~MUj@;Iwq8IF6*AtcCWH_l-yKC9!o)H29T#$RTjQ6b0(Uq!e<(tUi z9dTJX%8;{9m)2$*5B6$r`wikNjoX{mCj2stY+naCrpJbKkb-mFZn=xUoH&IUvXTVm;`g?(lrZt!GJH-hvv~An@GQ4%$E`3p#~WH!7*KOUTidN( zBn+WS7jSuhsS%8+qbG+$f$!%y=>$-X>kj|Uln5~S0qqSi_Spdq5OBiau*Xj2?H6y@ zmka3J>*=&LZiv!m-+??N6okotXQcn|(68l}*wS@jc~oGOOv}}~7@59cjZ);IS~y(8 zSUnP*`mrd8JuE1V?&m|?_oLYihpSHvYo2`+ilO-%9~D2@7bJf(P16(B<;6RSP>H3R zV4O!I25M8k3ak@Dj`zQWVsImyW81DG;T!|;=_^=Ycc>Arvq62!e`=cU*JQ~1a)YR} z?Mu>6_oEgq%h)bhe=0!6sBr_Z*B>bSJzAob~_ofJB17x3$nnkn1iFt`&9fZz?a9*W8L zQ!;r$(^Q^+7CmCXEZxc3`H1UUv`{sk*cdP{>8(RouAh4T$3}%IO{^Vt725a<=@Hc0 z?fM}5n2p~@Y&ZQsxQH83^aK9=N%%QH}zD5L3F2i z%AqM2;ae>pDA2f_ev0Ey%k8j14ejsmAz_?xV`L9g?tN3eI8z@-pt~I|S|9M%k%ehC zf-*8Hcd21PX73*P!_7z>nHMHgEL=1u{t@IGDu;(}-xigN^|51$L_Dl1ZMA3EJL&RA zdb{FQ9w#if_e?Kn7W}$u=CXclbhKYfF&?(&yR@XdpqZ8%7s9=BQKj~6ShgQWtP8)_ zlT!B|`pHMrldv@)_2&SRy+eBkb22(EBs=gYM_yLJK({Rh$p8|}1IE1*F8cv&;j7@Y#i2!4$ zewy>t`s-&=JE@HbWg5$lWqh>^zEb}v(q9*3S z`k$mxee{u+lois)WMHEA(0#5l)Azx3nJn>meGB^Qg@3#%7w;2@=^|b)oeR6}bi>yW zd1ojy-dSGf%cRI1R#uK~Lmx}_8sl411(h|9E9K8y-|3Y9?v>nt$tlbqt=Dhbd)^DU z+vF*g`*}C(_~&q25cR#p`qW=9eA6OPlV87-#=0?<26tIYR3yoUd-%>*n|qf?Fu@==(Hw}*t@ttJRU$R~xlB-x%_tQ5f>9PBawRUcY7Jk{e z12Ym^OCY+p z4bDMmC5DOCmPWM!*2<#aNyn0wb}it9y&Nyi`@RT1x~sz1d!2lg8DZ#~$-=04AyM|q zH#-7AKmUm79rzh{x)b-)&B$9;QwO7*Z-_CfB0U!kMW@DgXoQe1anT>ah!ej39q7O1M$mfvr**5bd?$nnm-@|vv%-afYDlZ}rn%MRn&`jGS*CFME6{6peZ#5GbO}*cT z;PK0oe#|n}+OW!;Sa9gwJJS(hb^1C*FIlsPv6;ua7P%#BJ!#@flv6phez|SuEM(_@mO{LayO`s<2>zDB<3;l!ULv|0d%+ zP3}~Q{StK8ROOxTbejJ10g`y%%9pS9gudzP{LHk>Zgj(g(o@bE9|_)fLMJb6wO%b&}tcVyDsX7j#y` z*(+bmRjf%apZX79`wo2r&z5kmvK|!@Y1gz$`d}tCQuaF^DR>uFtd zUh2IYPuXwYP)5ntSw}f<5r#&DdjR{HCoKLdEW#pAFQJY$N8$zk-P@CA3^a%{>?h$; ze>===>0-IHgr5^KyISDsg_lx!^Zd}~1?rbQ1+kDYq~i%AQ-iv26_oL3H+^1Y@`tSr z??Kyzl7h;{G$cnnMK;$o5`UAz($MlY z_7*%1t%>may}(RlXM!Ytol!H-gjfw7nh5#)_`vae#|iW^)UuA%zV=j*^2RA9Xy{zQ z`?P7)^NwWGQKDnWw}$Eb^b^WQ*HWUI^(d4s{aAPv|r;@;EW zn%R199(-jlx9*C+ty;Yt3UMR92ce_2?o6sES$`uTC(yqCbm-ejtD}D~?C|v?gM9>Z zbU3ucgr?%k_HhBMQ^s^7L`U~e# zVVr3$)m7YgVD5=|h4F*;CQh0WS4KdwR3|#LC=&{!pxsjQBkz#qe?SNC3X@o@G zs_&D>;T~C!Z5Hd70E_f#^LWNEhm8t6k>fQ@k1;|Xu(6mp|Ay;Z-wP#&hNTbbAfIWw zrZW3Vm%Y;MM2=*09;=64jm5P1kbn&lVk==0pM?{v7pap#GDoK-7-JkIybw8n{e zlW%3a@}Jtx>zuyEd#ooo#*EU9+6rzZ*wEsqBz| zz#zLeMdROha_{1K1Mj90?7AA%Z(c8{gXULx3l6$dC9mOJiLnnetZO+O?FP4XDN+Yt zqQ{fDMGrnJRSTSiy7;V2+>R7gKT&jy+VZ(3eUa@1)%s*!FO#1K%1LA|)EsZPN{2i_ zzHhf3zK7Kux$n2p?(?;AM=rierAb=&foR0iX|HEv4c=k3oN!S0k`8>1m5bHU(!tG{ zD}I$!=)#rfo>bF+y2IQ%^5olUQzrH66|=PUO0n%s(vgL;t$}2cpUEX+>am|F+j?5_ z8*C$54;-WJ{r>Z^CurJk)mvOJ=8yiHHSzEA9uCdk&gqcos-KDWJ`IDrJS(5*5vTe^ z0x!k(LB8idLSnr!CXJw&=U-PT-tQAzt@$&iqEh@4?p+;IZf*wQj@YXsKB?;~I&V<0 z?>l&~_rrpGFOTTk_v79%m<=pu+OWABUyT?yl$7Pol(U%_l{JsOAAIRso?A8Ip&qcB zu7YjdppS0WsxIx@f1pD_Mnl2Eh)H8dex8Hji-jXPq*8#Kr@)sqsegE>I#Q|`E_8py zYs{u{ysP%Uo6tV>{iaJnKCC-b{0BjgSkZm*(C(vy!{9xf2jHz!1K8?8Ptd14$P4W~ z2Csdu$9a8cq3DEM@M~4rQ&TLfzVn?Y*w3Qy%}jo#E22C9>}wk7 z*>&w~jM_U8TbK2Vd_S=ei<#^gdqO6Ype$`FOVe3M#Ok*wI|Hqxh^Fu@r+1u1W`p~I zxa8NqZ=2h9>kYPhwYCKMuxP*4J(k{XC!MaYlfY;BdyC!g*e4cIAAdGTdh4aS=ze>q zu$nkvujh9>!evd7I1!O67cgufuaTnp^z6;>+OyuBQK=7~80Pza%$)uR6Az}%X&AmX z)H;6+&6c9v{uRrcV_;k?bUo91s^wrA@kd<$t{{s}uO8^NB7>dF8-)XR7c1R%UBp~^ z&3o=?$=I)ibK{kPN?SEf_bQ*Kp0^*>oQ!wrt0DZr6K+xJhP9=pXEk<`w?=au$FoBdXjiTZ$8wiRXmeFWWPw#V(8 zP-~$fk_Wy4klC9dEv3{SX(e~OS0Ei%6t{;ff~;<^iPij7oR3(KXt)TCaHLHkneHHI zEG@-L7F{kc*9H)g@a|+?^@&DL&#Ams#e{1a4R=H6gG4s* zV>3DXvmyN&^*!vPR?1!Q`iI6#DfiZB09idPCHuf%gf84&%f<)Oi(h;FOuvdN$F+y{ zJb9I`rhEOZZhBW||nDKhcGk)NlqJEaH0 zC<)oWzxpFX-z@(A^?m%o(_enLSRJL%U0{=%KHy-suLHC*cA-=q`3TfFNbz`q>dv%b zhx;>@=OfSVO>YPrENF4con-Qy7iHLcJ?kB>nr_|K=Yv?iX7&QxSeY$Gi(h=`?>Vg1 zExqun|ILJxZ3@a4!IaWcAFp|KTEuPxdQ0CK+EGJ^@-C%8e-7Q{XCA=R8dtvY_W>Aw zZlHe|1^zfIQ`&e^JQG=$Xf#uC$D!Ack)n~IuOvt=D5;V8ML<}y(c+2lot9aenXAFU zX5txBNxx;C&8xuR)OnLf8#glKmy!DAvxiPX>reN=?w2xVcfEt;?F>LST|v4xB`u6% z2tlpo4(NeqWczPb734*r7faN}8}|HM6U;*qe(&iii`TLBQg$PpoOQcHQZ$vVlq3)G zWfryK(gBiW2QH;bPfuN*rk8f!fXn3m{R7&r&%Mvlc5tlvD_onmYx!diV=FTLee@ z!i<&`yd|p%WLHj%LP@p_=(PMeMyrn*ih`ys^eT{M&AN?e*_XwxPqJ1-BzGLmdSsf} z;Naid_gN4wD0t}GH61sqt27%R$ny3S^Wv_5^=?!0m6=n9KceiXWPQNQf7(1RIurF*pSSA+jXG09zXaN z%IwMdZA>th`mOzBplg~RQkMQ&{i2S|cJb%-nL%lvI9A0Me{irjXm?4;Tjp-*$A~P+ z4X|zTqCL6 z!1R8w9N1YBsAqm0C*G0H9P2_0)XSdu;(@o&uT5np2P9L`xN#?X+c9qOtV{Lnnr3IY zJDc`};*5-;xHg<_oO%3*d4A-%is)NnEiPZ2s9-s?{{H|+K)Ao~$TBiY4lW9e=PKiI zV~EqfciqbEpwyw0mOxQfu-%e6EpHoGYRZ#ykXB}7nN4dgYefv$R`AKy@I-u!iL{A{ zmc)`d1o$Ec(2^rxGxBMI2f&cSfVUE8HrhfcWRMgZZb-^*Kwv~T7sLiqP(QvwM43f> z^ky{7VKNgevWRTN3~)A*474Fo!4#1qn^Gpk1wWZm8Sw=q0U^lBi8%vH;UXyn5HPU} za6|Jjs3*sHJJz;izmj^5Uk2uP>yI`br_}aA-#XD+`|V4A4?_BmPr;WI=(>f8|}Tx zp_Y}5mI*gb!Ri=U;)$a~detJR(rn^H{y8U)%;V+opO%-h&X$XTI+EKe0kTLD-&D~E z>GG$_S5EdkS-7yql8C7ckC)>->;7o(tvvE>?|>(pkb0Mo9Xq%jE|=LMSYn; zX#~GWcE?m4E5t!`#KBG%N1*ve0IpkM*22L=f(ZnH;z%99*`0-Pp7oGH9<7LD=cdkM zf!|>V5(i=?><&?C25j4_6h==1K|UTJkPc9O^ss^npl0X;N+t0)a|;4q+R63hnGf1A zq7EmDEq-2W?0kl;FAF{3;ca@%80d_f67V$dKGllSDT?UlngB-;40;EkLxRv;^!OZ@ zAvRFxIkP^EzYc&K*AnBA)5}==7k%HLM)%G5B|w5ae}0`K^=t$wTLvdx!=ZHokB-lR z`B`JTUQXyfAvC-ZSDW6-YuN#VnSd$;)j}bVPRx8WrvdiRsTO{TKbqb+EB4>(x-0-E z!Bv4IbYVQOAKpwec@;l^vlE;zk7Rofro=`azQ^ajl=Is0x$K$nAdWRY^Lp3@ZD2u{ zne;SqNbOX(O-=nBD=hRfu@UwgJw7%X4nt1LlcLxfOtAXRWF6^l-S{aQ6CGb zhVvku>}|g#B{4fORZlp`+vNK5fQ!6_vL+vhqB$FX zeR<&@eWL~`fxpl7RPf9KB}DKNMOGeT&!^GeGHxkm^R)6A85GR}IB#In>>Fayx8}&l z?>^I9MdkIS=7%gs(?(aF`s6?fH>J0EuxY;Nvoy@>fv!~^*) zK9(K=c}RVw@Dd3GV|g)Z*0gd4%KKms_MofhG8vxd^Mb%}rL@d)7r_!Ty$n=DE_I)d z$Fyj!LfH9c4`cgTu4DxQXWk4)o2oRUf#JYzX2*z0xmteZ98P#3s<+iq4YceYJKwVZ zYa-9XC|y&Yf-Ov>`%So!UK9h)ZL?4e{C&iO;y|Ky=|m(a%bhD#5M!?T%wwW&>tOk# zn%y&T%{x30nG>dOwzp-T9<9NWWH6z$V_N`T;9t9^EnpbvpMCGg)wTQdbj7X@J5I%3 z+k;O%GCJq6s%E3mi&P4}pEnM9@uMVWZo#O@+7WCwGop331k3Y~G+m68nFiWd?Ut!=#%g2WV@ae{kifQLlBiJ+)UNB~0OJ zq1dQj0v`#xfxhreJD6BdZI)Yt@m3ZBJ)r7P9`WV!BCBN(?SR{!_H|g)0|_G&3E@`O_f+qUCAWA;7)rL6BuRsJ62qXeM*&SD&_nTYZ*1>Z|Es|(w^$XVF!t&XV zA{<Jil zFJ0@5d%d%sIM;r4=5x-t@;fA&nq(-ZAd*Q3#E?h?f(W^4vJI?5cBKluboDm>MVHL{ z@SS)Vjgs=2$KSsthWO<8ARa#TPEjYdpRKi=hhZ}OMV8G_HwPSyjx8v43{v+qfx1^* zyg}-eBEyMw&g&-xPU(&(#F9t=kWN<{t|WldGT6dS>v@lpgKPcZ>HAJ z%dTFfK*QIR-Zz>_F?5Gs0-vfZd{#{ZNLWF-8+m^#jnqqG2jMZc6_FI z5i$C`VAbvYg2&k@;C3You~!5!03@VAfcIFsobO+{PmmMhnxL}Q#kSFI&Hq15q zR$Z%^Yt&K9&@qD8zp1S00u^~|-;3#G~44xPz-;?J{wetJ4_a{DAgNi!J~0W_4% zQenM)_50d-8iZvcV3Cm#C`f8V&=HCxMkqv%dGFUe`at6SUPh>@rP!sncs{Nw?~~*?f?M__ z5l7f)#?{SCakazk8dkRLwXk3)=WFu`>Vv|d@-xtd8)3}$3NJBqwPaVDMDC;V4FO4S z+e6Z#jp0XdR)0OtlLJ>5@l5>bx!onb6@qp-^iXq(&IifQ3O&PQ4~YBN-=g|ee(N6c9<;p z^;ON7Ubt^qkj8#blCbW^v3va;dOh1}yUNO_!MtAeOc)q+d zcY*AhXW8j*IqRd$(ZZB;n8+@biuhz)WbNOW&_XJ8JhLsa^8o$v9=g=BM=_X$L`%NE zWZLzVD_W&W;eWKLo2n7f@@q`AT}Hk4*N=KZ_rkH1GQn(M@H5CtibM@<0UYD@k8R!rFO)CRt}U6?d#AaC zWu$L>=>3+V99q=)qv{6n(n=UAy;+o<^+C|BPq24ufF;|yZL>1I#52e&j3LMR5)XsQEz$n!VDqg@XyhI-qOw(F1ancrFy6_XO z2*S-L&q`O5y#=Uj#o?#8XbU3_8_4zCVP@I5exXqc?fChu@08Ni1X!RhC{4MXyfS5Z zGhW9xYvCD7oL|@-^6IIn`R72sZc90ja(M4G#`a@JZra|cC^9!NHxk=t6M(1jD^HRYceh%D~9xmnj0K4;L~?p5|KXjA#&T?-JIb(%VzRR=|NLy zhOd@=Rl}!_UvKaM_p>X$!?Pz7?8+}8e2BWM#SxfmUAdI%c5bCr80@Zli%KJl?K9ud zfUk}v`0=`4l1UoEvSe(Ic5rdXv+;@Geu(e19Q`4_e2MrhMALoDJ&iGh)IrO9Vb@RZ z1rFheKFPVFJV_oP`1q0>SCOKWIcmMcZKb<LK_kkE7?~D5#^RdDp}onHgLhnTN8f+`Sxib^9p8M zR^WYTzH6A>2XP%L!5gD~6wensCU}z?YfkE9XOhn*d&$RyJD<>#@2UxKm%C(kA&76& z1asoc#kMC~2iN0)*Lm@}SI@<{^M5O4pul)8y~N(&$F}aNDrMlA!CS6b*)eKI?^ZfL z0y4hHn3XEjySJkWB#=n}k`71OsIh?Ic)|$rc?|4w!XepbBnZ=`YfiY|4ZPqp-Umr3XA5z7D6tflU8$(Y0mVzqA~4I5&D;ub?XV_^ONUMRgEhOoabQh2`iQ?+?XehQ-xi$Ml_wpVs=rU53j9R zj85=!*^jW%c;WI%&#uTm1opnbyNl?%9F~PZ+I=$sdxSvyTMHnvM`>ZxHofwhv+B{U z+goksisd?H+r0DaJFf9&ze4Pq)S|C)>MNa1XEisj3h0tOgj7Vc%mrOBaK(l%2Ib`D zU#*gE<6itOqPMRn?Ix+w9wD&iBu?D9af|J&?M0Y~QYmQn8W(l1jgy%ICYC=p zibB&XFKWc<6fU~0ZfyD%2S>Uo%TY?8sxeO=b+}p;_1T+(0U!~&0~u95Ql2`~iYtlD znFJnP$D*3+>@D%U*PPH(5d;x3Tx#;p`sbEnD3mcl8U$OJ-#PK;zsc!U6UQm$h{W8D zc_5RBs)Lp;7oiR8B2`Q+3K+C*u$@5dOB@cmMbA#eE*n^`c%5qF=B8+OLD(F!xjw>k zjAV<rkJLtjNGIoF3zp_p$-_aK-!bd?FunDE*C3?vcp9})2+j$1UT7zP-41s2B56@xmR^5JW~EF0q9P8C7t zLLtq7#oLv4n%3vMGN?PP9i01dCEN>L2~xw(yCV%?haf#1zU#H^ z`f$#_b}6G){08z=9+1UcSSxCzm%E*HDerlM<=fUFGFeLeYj6l#QJ`j*N3|g(2LkdJ z5}rrAy7JM>nBZ;0FVt6$MSb>@@F0*v;ib_@Yeij4vanlyV{BJpogpM(NpqTo`meLp zRx=}$%|Oz#B#|p4xn*=)W;nd4%bu6u`_8dLieu_i6THFEuBbaYysA8i+Pq7s^2!BX z6-ZIYgfa?+;!N!BrX6$*?pX0}P$ZCDjri}bne4gNt}ZWC7QM}m+C(4F#J%mqSj&$6 zgJ^xAf%TBq&F1XUX7h4dpeYM8kqfta)?_JpkdVBA3pIX}XfI>cQ zo%{ij8n$uMl;^-W(+gr562%*>kmahPx75?&o+HAhY;<{8UA{hdC5rV3rKa@08G`lc zu)4;0TyT*ia5z^kFNnqbD{#n_;g1Y@Q4CI1d29N$zrTC=A^tDNoVj(or+;xoUIv5qK~|{0R!ikVaS7U* z&g_SLyQcUI?5@4b?oidqJsZ)ci8d)YZ@z4SZM8hCKWt>)Fq)``!$Ox_4#G4ex~$g4 zDzlRBF-U?5Ac9Cge0~Iz@dczoAdn%beyULt@>{8NNCj^8jv8fp_`u%m$92ndPt>)p zw6k~BS=k+roq|D(iOENe;;z^?(cRhr^cvV)a;5KD$INFsjtAv8%xVU6$&-&E#hZQs z^0nu8vob4s9Peykz=b@T6QH%2HAo;Bvcxu~@Ny}dnEPD7?u?Jb%6Y7Y_}+sW!XxL$ zFqNRVO>8il_9xsLB2Z$4>x3cQO{W;!0EKQ>>22pfK98gCaHwYuZQp+P%BC|a_l!lG ziCpBWz*WWzwYvOB6m_eO=+=$4*1e4du5r&y;ke z8^&d=r3wcZT#731dtT?a!{DxBg5JUWI``O{)Xgo=+cOKYDW4OuoHuPW^_!M*EZw8s z>+%@EUiyTVGO70JworTFQqcP0YplkJGb7mFsz1({og?!pK7KKtkPziW}7-nvWKE)(0h>pV8qUCxA2sh5+tDzIBl zI`)4{^24S=62^L9<<1>j3@6qo3NA$4c3g$rCTRTmftJ1C^j}RrIUg+@=49x_jlG%b zZHk~{I!@znfD-RTc=Wr5;r0va`}@F zM&l7(sJT_tOSllFDGcovCylWyRGTtrt6Vs=wO|5_ud`gWrdS-%4eR6|}n)X?jByykyxuvbeul-MfNC+HJo9dxy_q( z-)B7>=fqzoChHzE5XtWGKK8SFh#q?@D;j;X+`O_Iqs~XB>vYzGVM6=k&Z6A}K8DS; z#3Bcg7{q4QU24GlHB1aVMcbXKULcd=KqQg~1du>Rkg|}35ZIDR2qc1jB%hB~KH7K@ zWl8U6J(d<++1hRQZVx!uc8+MGo!t8C*Cz}_%+o}8*`yBOS$;mH?r*WxaJz|~xvG-n zOv}ULOPvVujo~W+sHS(l#muhV80uQXH2at>fmdr~rE?ibD?vF+X192SoNDl`y@h+z z8v#nRDQfIvm2Zgdss`_DNHsxb^$jHaOTE>$<#lPH&WK;of7r%}IHp1@iBKVFnul*k z56uC4F#|t-Tlv_zH-@ErPRzGzXf##d+P=G)enTRMeK@g;oSA>X-F(S{U?I)+Q?H+^gLG;GBDWMjZ*Y;J#_Eh)U-Zjdqo8|x9jPZ)qbYzcRyR* z5aai_HsH95ENF<<=H5Y7nS%t;Cbe{gJ~!`?%xWqXczs-`zYsw_J}1Np`tIgNWUAE< zCfcf7`D|8N9x%MMd|b0=Qluz6L3xTj-@%c$D*cw4b$T1OUu7>eT8AozLu1Uu-6!RD z&p1%((D#jX^UdMiHev-=VoACXY1}6Ie7i85o`ifF3mk5%J;0NUEA=W-xsE`a+Meu4 zyo#R_E;83_*GF50U%vc$bbQ0SApEWpRC&aY92bFkSIRQH$tm_l9oo%X>?|YAp=P16 zn*vg`j^@l9tI2q~fdwtBohFs(N_g9WGwVL)kBI@-9=eH2s>fI(FLx%6T&&8Qc&AfC zPQniU_u>8EG^r~8kcVT}sF;wFnTxM#`u|_^_2DZml=Jx&reSJ3LFUdejoU=!Ttw!* zRbjLO1fPf?gYhH+dG|_NLyG3J3hK3EBhRSEbxIt}%TRNeuBjK3CMW&C2esTQQLqr7 zSVVb%0Fe?HB<8xWGP9d9=xH~1lyL2}*Lw=*V>Y&|==Ux5h9rEkIV3QD&LkeV?L}VZ)fr*qLV>0FlF}@cg^ltz*Z+o-%(+5SUIDepxz~! zXiUplyHGC3Ca&)8>e>;ll0&WTk(WmlwjjTy(XB~`#isC?xU{@{?>3_2yMq*bM-w<> zd1GziTYHtwyo-y95!r0fQugpIF?>eKaC-7;MxrP~t)Hk+&K7=yZJ@A0e5Tcg7qbcg7z&Us~n~;hFB{sg4M> zksv-fYEGo~8YxQX=M#tghnOFD__XrO+ysLs zneYLgqnPm$w*1>}zD1WmB5UN>meyn^TwbRiHeGnUq8nO$(o1b$w&h+_v8N^DY@q~c_&1Dl!1rCj!*Tg%uU_ ziOh{k??MiWtG_b4gkE4!;xbNPJJ$3$C#dFk<_A-#USnFpPcsa-->aQ> z=5NjbO+LsbMVO*4j2No3 zyz!pbz_A&=^+-D38#65I=5%|4Jv=U;Jj~*XNT=O`>a*Nb@bTj%a#;?qi+zwgV zecIyPfkYEm$vyd)AalWo(|)OAdWaX8UKlk(TTF-4heTzT^& z2(Ab$abo0neYlgsj>XS2d)MgAvp3nbVN(*5iMqq8HE#L22QXz!mvJo|d{$xZUWk3* zKy6#^b4v~m3*GUKtDHX)2|ok~0!T*Qb>CNe*EvlfW~O+vG>&65%C_`(Xq_zE&Rx|s znxWi2S)L>zb$d~t9L}(^aLYY?<<6m|YlP32QcKWq`k$uVPfghm`SP#RJuA#=;`Y48 z)5Wp6%X0Us#e9+aEvndfR&H%7I)BOgaZ~FuVcH2khQ{~f=jLsXpI~&0yLxx}pD?>m zjt^11#hDD8eVo~`siJXiH28pKD#O(1ERJ)n(VADsF~rBfk^ul88dauw+0eS`M|eLL zHl@s0qxW#5c)qrkxD3m(-Tezhf-bCEaaBt9vrai<(|M5HN8R^Z&#^7-Y^;W|!%yA^ zOqmiai{D5j0!8Sn;~fU_xYO!12*TV8vmMT;>f_Ipqp@#=cYqfmRi-fKj5w?pwOg{e z+87itJ&F5z?cvVl(Qj2(H`QvYxBO4=_)gru^rj=9RpJh)U$Vs9RSdj&dpeZYd*>@E ze&a@nnZT#f+UQRUrZ)nX6noly>c$Oj@r?6T=n!w6EZN5d?s-=h?%v`UEN2G$3l*pt z!2~pr0hfxpd!}Xwi3y@&Vzj+GgrRVF}IBGPuF}X`AzWfm3K6CzQ(#e zQJ_8ei@VCGjtU`MxLs5K@AQ1DF{^N|zn_QW2qsDVk>02z#|y!DCMG*BV(TJ*Xfp#1 z=Y|kLIsBU~(pr0k*Ye$bt&VWNa{1k)*m%X5V;ZsuatR_@SARk8wL9=kHaO~0W>TEJ z#NfYQwyMW=%?kb3;azwkX;KXPww1+0PGsoufH3=hPgfp2Hj~1Iwkus)G&?}#dz3fs z z8Cu@?`1p`X@c@J3N%0_(NGKqo%{7H{J^)SQ3g8704=^X$(EbR8jp9avCawG>_52zv zvw?&FNU{Qtlw#|{OQ$KT^h|WZ&$t#RS6#bxwLP!R2AbQco6K%izrMw#>}}vLH^gA< zd2Tv#FQ9g+ecJCc8tvzor_*Fj=Q$ne>$KBerk#6&`QrQRnkLI_X!E}SjE>Cn(V#uB<}nr5(Ztot)l3bm#3B_%v+!do4%pv`-CRaWuGtEoFKemL_O1J`3#xM~t;(CZHv4T% zo9qEa%}Sf@QwA$&685t3NUILxg{#-pzn(FeJ0l$X*_ffG=50G$QcK6+^!!vqoaHfP zA_)6`z97;Ff^3Wjxltq&nHYB>E1>~Zd}}5(e#&k8;CRcpqA2mMc{S6aivzhXK4g4y z)XB@dA74J~^Du)c)>b_ciyZO(dVwSYeCzJ{UBLwH%&MmP9?9eR)AwaC_qz+~cTsyh z1+;NiL9@H3ob`7kIbj6eIevN%u5@qRSjZ&&K?IXTY0W$oAf_W#sKnfA%bsSP`Bh#X zvEcKfHlvqyY{PNaf!2nEScPDTX8GDzO8kd0vl8oPvJXTkN(5@PH-{~ptK)Tk>2MU7 ztSG~&2X;EoRsAcIV`4Uf4`eKb*MAz5=Q|nH^^7L>yDq4OGm>$OB-U}-64Bv{P;Cco zWgFA6H9~Y#WZ@cK_q(9zR-k1h_m=FtCtZV&pjKab8ftx;L>%{?UF%k7uC8;e^L(m% zue+rjH=u8cT^y^{E2MCCl=F8==9Slby60G$DQdUyRoD``m@(-L$6ha&a9*zh1mkx? z>d1N2>I`jQThY>Ys`nC$W2as0pFz|!Jr=v1p@-p}eW!KbU242#cNby+N*r$c?@rZc zu~yQ9a&n3hv>E3)6mITRvtv1i2>7_(yuN#33gIitUwF7%K`8vZrk0{AYxljrx*6`P zgQXgKQ?`4f$I^xve)p@ox6w&Md`Se5KqP`skL?n_Ci7}*u49WnCiJ%RXsY@jgj1wqHX2Br@ z2%2QlB3~bYAc9CFf=T#}sU^nPmAp5N%gx%<>mp&b+l~?OWPbq+$yHZ-S+WgQf}^HO zXmsRLE5)T$PoZUD+@F^_67|pm>$G`vByM3FMGsz}J66R;6R+;W7cWb$b>by@kJ9;4kB8u2kePF;8bDmse=Ja1(P~Eyb^+k1t zLq>Xf54@>j?-G<*drRj@Pi;DyuR1|ls}Fs4dU|$h8{W4_hn-6 ztS_f3vjRuN`1$L7mAiejOQOt<{oC%#jUCrLUutz*X(~3!IrkdcgqW_Xch#?~c!#TJ zHq3(-N^iWjZ;3-h#I}iCdorZ`v>&{yj3AsGpOx=oO7wVu$of$fNd!(Pjb*C>WPOo^ zpR)STP1AZuWhU$6kW5x?M8Sc(xn?D^SM#E^K+HlQ?O2@fclmu!GENcJcM+ z3KtOx4mWtE!Ib@co!Q3UsN8iV?@ljVyc#%=K_K{&K}Z1V_42PaL5YkQ+kxt08xT~w zr5JuW6X{%YGN^L1v%KG|$`#&sXl}qGGkXI!f?ib^<#n%rxnY;D>U<;x*EbCozU zkdH3`LL$Lt=%esGP-7uu7XbCxwr9N%mYExL;ktG_ILd() zBeMl;ePV6rZ#IaprC$96+&AZjjm zAfWF0+$8lXXgqfqARObjq4^#u&de(9BQc!o?w-6O)VcGEgpu<_!v21bdSfd}MkGt< z_goQyrylc_Tq;w9IctaX-ASW9a(ku-EZkLRp1( zw7eni;W~Jlt)v>R7z`=UX~L|woEhug7+`Y9eVH6OR6}zL91$0$jEhaTuFEZxRe^4c_9qf?XIaw8$NF+? z{d_nQ0R}^pKUMgpn+LYkt=~|6)1ZeG(KT#NDu$gEXSzF=yiy3Qo>?`@7MsGmbZy}$ zuN$1fwF6-)5CXWyJ-&v=6gQoq1}jd3vr>%{@ugH5^wxKFb=^95f!zv?zPy>xjM`^x zsOrn=+^gFQ^Ynlt&SrPEW1)pqn1CeE`^x zUp#&Nw_SDDK5z^7mjWZxiKRqB6xhh9PJ8?7zux`+zI0dBJs|7^xp!$z%Mx#IP94}Q zQ=6kX7_MmCRiz^AHcmQG8oo}tRRBJ%ot7xd2J3K%JQ{0Z!}y?TFg(&SVlCYsx)3nt z#HhNDL6SBq*hJc`9k+Wdx+99udUkmUuOD4Dm(dauo09*|*EHCz-Q~oYsMvmh%<+@P zqQ)^(IO?hMl!(!rQsu6$)FC+YvqC-{N=(LH^w?;Nz*R+3ov5|ZZ^GVU(+|-P60Y}3 z-%f5s(q;~fNpilGn+mvhg^Us6Pl+VCQeqZR=s7ui#5qxWuf!!;x7~Qer(->w90lzA zMD$E+xtL(n&kzS{#;)z!V`N!ddZMJ2+elR-%P36osr8~Swk0kru=jZv`FZ_gfg~T( z%0GVl00tmlzu8}_5{PQD$H@5JV4udn69$ zgJTAp=NNc5LyY5+7FH7WUv6DyQwev1{~us)ktClV6XHBYy6O>Oj^D5m<{1;Hl-##j zq22ezvJ)%K8V)Y(iX>1jJ7G}aw{-ncV5?WLV63qp--U*$-ElCT*>k?ACo;}8NOzmb zbt66d`bRSncbhc&)(!-uJy5r)?h*94<@3HfWKX^Kh#u-(Pg1-_y;+(@0$Jv}s$nqil&`$@6z30pEvRLULyt6SayK!tTi3g3)Cg>idBR~{ z9};E5O;1D4_Lj4xnsASX5aQpN)3}M~OxL?7OD)HTm&^^DYA9Ya3q^=9YEnXhY~ID5 zdA6`d-SqPEs~c}t0DM}TrMS0eYo=Pk&{Snyo~-svRja{!vXwh?#x;=-5rv3W1bEko znN}|(UtUoME`8{_+ldzBt+=ufcw6h!mbP9+Y--+%DSbMthfii*3#tm4{2y;9QJ-(Y zl~j%32C8j^wD1L&c2%tVXx@Ff>(2YSP%(p?+#-lwbBdkTLDz`nF)IcFwpmx6nh9N#@GP&m(2q59#>aa@W04^1=ZDg%xm~#K+HL z5=jA7;|}!-eCGR`A(4b#QtrCRM`A;W;Sqyr`=R^0l2R&5kLX)Rpy4<(*=vcU6wI#n%

05~Am^-AQTSvRH&0?xbcR^s<71fY}IEty9G2hce9h)ngrG*Sn1I)E_?A>M? z!XDKn=c&n?y_FcmY{Hxpmh0h54>N0s>%MI4p;d@l>5pzVc;R#+Cu&sFv#=Z8&CBN7 z!Ih79ryc2RSU50IK^4YL7|RVR6BkLlZl>n-q-yJS(nA^8Xsy~6(THeLq=_VTQ|FV1Zetmh z&2y}dN^ECdkhik``OfOTGOAaio{yR^j6-%UL5j0P?&ver=7e>jl&y7U@p6I5+0U~s zE6(gVb`BbGRHVR|!lH%JE8ow5eL>nG4q`NQWfNTpUEe(oFtRu20Y zt8N}ec%r1Kzou@iSd10=;2`3v5+r3RHC#U>`}O)|+;Xa#ua&(gqB797>JAT;CoY^& zC|h4HbL?H3ncFRapP*m#U>Il$$IQ|fnP`( z^IG&8Ckf0BGFciouIcra+f>r)*pZ>08cFz_5NCz%p!sgy?j(Rnh|^7~6w5|?ESB;l_IpnwhYI%aE-{VROGxPq zvSQNCf{q9e6ex+)?<>qO?$0Tln-`s$Y6H7~ED%Wql1M&;nKrT4q7`G4nE9(NDU{j1 zI44+XNkCf|E^21M5WN{_LqW^=ZLogDEY>c}$%=T1wcNMc1?;NnhJ_qZk)zeVV~>_9 z3OB2TAAnt6O#(7+h{*iBesoA8UDvU-Q#N7r#<^6%$IjjI#o<>rqwibMk$UFu#`)0} zCDjHz74Ia=FzKqS+P4uiawC^QcU^d)a+k)s=U_&&hc11Xn{Rv`k0NMU^n1XIqxK(z zmy^kI(S#0GcFQx?@A7mVtxz+y`?qogKZ^u$obIr#MT>H=!Wp92FoP_gBz)I2t2iNX}mrsw(m@EH@ECL+4Odr1J3SB+!WQj_>s`Sij4Q-e|w z{KEvrN_p?*cMsj}j`+D%Kaf(r*! z2&y}62Lfj7nwogUP476w^TPP%nX2v16WFyZt*IC#(%d(_NQ}<~;t3A>>gXbgB+QUc zy?)=KBrD5#U9WVyQ@g8`ry?3L)J6-N8gj=x#01Hdk&C`?LqJ5yra+?-7(i3<_Ct2I zu^zuQWOf&6zA5GJ#P{dev-0zgVCW`0H;YTgmR|7NmN3AoS&tjLx(Fb=exZA@QLBRL zb(Q<+)7<)EdZfkcN&d*IkiOJdG40bGrMfw|Y4mH3V#UTdHxy!SG@zESSi9qMs&;ET zZu@cAQpc+xM!b7>F42l|dI)*I#x9|7dnb5<+V82wMb{3#>B$n%A|Q=OR-rE*!a?=s zNNk8{q1o5@#i!96kaAUfx=|Q;qnk|R(nD<4X|7RgHu1>Y?Td8^ZdW*wrNymq^bpj= z6?}qm=`tst1S`WfYXY+sD=Aiml~ZWr^s->6kypKwA^O@&i=aV~%@50U-CV6%sZzsU zRJHlR?PivV;GW4-FDgv1oC@+5LyHl+nCmL!W0N^rhnG>o)d+QXAzHe5zjB#Z#``@x zHJe(>v6cP(_PnRMA8n5OrFO2qV$xT492UE2(=}l)6mKc(9-@zr=8y^e47tMx?t_1g zYQH(n*WSOs0%(ZZZFZrck_jY|K?D$e7wI+F;e>`BOC|Qtg>8%KJ>5=BWXGoyaTUx~ z_L_Y;Q${c8cy@E`$xsivmo~Ok?S3+*S0|m4o+#h`s z@g~iYxe{|6^QUC>Wxf0CosX`+Db7q4m7NDCThi$D&M~~Js>qkFi5Hyn$a@G8stVlI zOCWlc#CDWCKCetmkGfNYXv;1U0Hz4wPEIS<#t2qjAv1cl9CVlxP3~Pxg|g1JSs9`o z$(!(34`ah|fKwab@pM$PqBdV6A0}K($GTl<9mzv`$Y?JincXaT-bHK^2>}-t`86hQd_CB68|1 zF`rc>Cmu8z**)j(>Q4(`M7`;H6IYw(!+3Rm@k=P3+~=7LpyoYSK88;hCeGE%%*MRQ zRM0$8e;BG2pT71wgxDR&6YR=ehX}i|UQH)5O6^XFT+^k!hi+wEfj_i#izDJ~BG)`c^@Tjy2s_tDy;f(If%W)w*68i;`a3HT9tn#n)pp*3fF4 z8x4WgBpx_r>gCNvOnVD+o6Ri_JDqG{-kVdEI?ZSV9}-D1h;4E1e&{(RLe3+O*1jt` z4D!cRiPP{6pzPu-dxXhe5aw0vp}rnhh#u;*zB?SMs|*uX=EUXt#z-RVgRvnqMUPqc zsTKlEVYaJhJnYVll=C;|2YNHeny|U$l_ATf@-K(ny;)tt@~WeE zX;C~h;OXOsZ5`;#S0M}t)tNZ$Rk;fiwLs0OSCnTCzX58lsUvqpbVcJcX3Cp}H*8?@4p1U&kU%3{^+FUo7Ehkm(b7N9s>SMjN9DUi&ZbnF9j2bk z33%KPI$?_4-CVf2469Q3&=*fq<1S<0ynhtk#NnZ8V;D0zf6u5;?f8s9nPXo)#^R*p zP7tDN?2WUY{JfQnQ9Y?%c4o}b^yjg&38>{QW(sqZm%tP65Kq{zqU3Ma(>JVJI&x-R z_L@>h1{*pmQi@rnuFgFxmM~Jqo&zdTAd2?&wEB9LGo--oF?{;rtEsWE-O=o@_Bz7J zbr%naLb`kznDt`eSvfC^-)Fp7*q*jJ;zF!3v%-6KyUX26#$5Xe@`}_K$WJ6Uheo$=o${XZ5y1(N zb>1qYXiiesZaO!nZXN5`(<_#{&7QZn5!mYBbOL687C_>$Q}WVduN@)?O!l;McB*qQ zF&`g9<-U#Ap>@Oy#xBPA0I~3+(D$cSP02R`as=|khg$4)I+UAwc2`u}vFum7@ClMT z2z|B%c70H39s;%1l)O&z>D2s#h$DjS1u#9uc#EB(mK0g4^aJEaKDEJAbx_l;ay)!N zt$`i~TG1(N`_b=V@yWU#PJ&-MsA@5?MHmfcx&;j%6 zaW1S`^4d+=hSqM`-M#FQ28!*~+ojBi)E(Sa99WlzIV$dW3mabvgav0;4FDkaIP_=qi^K4S{kjlYhDUphgeF8|aY%*FC{{B3E zPBM5xtLNKxfnQ6|`dt;02o;lru1Tski< z&pYqhm|U{cV+3bu(0hCC?E=97kj~qiYD3JxawhW89`T50+m|kHiOhOt^yC)i`t{v5 zJp$_8QLly6gErFhy5_COF_F2@^SDHZEN8tYyR&xk^8{A>>dvGN<*PL+(G%Nuy_r4JODo;6!80nYcdnKk&XQd| z;E#zJ0-{yy#q94VYV7SU!z8JvX7vIEO{H1160SAb#GP?2*(?xeVYJW1`yQ?LM#~W3 zotxQWBL;*r6vc-0R%KJ%y`^?qbGfO3&|)4=>|eq6TkKM`UB8U+VPv6D7C(m*G1N}l zzR9RnDQUM?m-o(LdfAKA?H5!jUiCd_`my-w-*0xO0`N8zUU1)a&6us+;V=t(E|wP^ zo{txD$;7j&g>J!!!HcVf>Nf~CJ zBDzl#E9;_}^VMxRH%(&?!-EScscu-)m%DIf-UymvHEe^MP@{7EBQZ;UI6eT7E~Jj0 z9IbOJGs;Y(b3${+)vnZ`NVbyK>tQA=W>`dRU}?2|v6AlYk8n4a95!#>gRUfGL^~C< zvpV7q_i*EP9d@qk)vg8vk<936zkAxZ4uPyryWU;CmfbZUR#X`9c~m3jAZ%o4bU9J( zzU`~hq6i1XsKTXLGY7cM>L&fR(R%jlt-@5DhgT-l!C7{fv#rpg$tIuy6PXOW>NU5d z-DG#TKLr_QG^?3?N79Ar&FUMO21zCkT4Zo1qRxb80j1Xf?;63KyA& z5Koe+RZ&s3u^F{tHJsG?qc1wzn!%Z7>(D}6rMspN(~gWqQL`0a0N3&rMgE4r^a&}bEs>hn3J+f}y(m8tjKB0Sfy z7?U4O&ZIr01*UQ&Ws3fe4RVr2?i!p^mzDVr?j6WP2oXsL*r7`;h~8XK+?-neL5lB1 zfI;yXiud8*BijlVo3z%=)tGJhomBUj<) z$0uxK>JVytcTxItuV*ed4D&ZMJEmk~Qd?79bmwc(k>k6&ra1KbW$rGZYwxW6EZv!mL`LvAU}UZjZS9im!M(ox7eVy7qa&8fV&l z!^_S4*1BW&MiUH@4~Rh9T~iC4bq~U~pp~)B9aJ0)ElKxSsUsa25 zdXy1$nuhbvthnB{v5F*vEEr~^&H3*AkrKn0-0m?*`0G8KuBUc-LW}|d1cH6yBoaW( z0ilq#NdT-4-cYdP9VfCb?QJVws_ENnSoVF>RCCP zG`Ka*9N5#vWoUlK*LEjcHIse)d^`vqma#2QN7pj=4}D1+_s>PXq^5oi4iEPP5t`r_*a}b6W31cI%+ty6E*mo6#1Y-^- zlU9k@5jhat{V$O?wRV}Xu7}w#<96?g$=qD-rRbZyuVo{L!S$#z_#&>7wq(OyFV^iQJ>a=j=;?0-(R8Fi`4S4eK9M@a$VI}bfkESaf%mY@~W()Y>UEKGc zTNQFVJ}x6-<5k5m2AIY681!}P&rw_*3tL+;b{+cjuPw1Bj{cPaTEc&=H~ECO8|_}B z0-vnNu~PUqRn|;-?mA{UTR9!P%C|62tG*9K{j62y!|aZcVvU!sQvsh?sctc~_3h_V zn8L3*uT@Hn+>pDTQt6nBf!WF3MrZZoZ3V(;!>k;BynA_(sxsna2YChR(9y16MmKWvE6{5ou&zRkW7bnoFx z9Em;(6rB0S%-01@Y1|a^3c<~HbI#krJKCn}MBE>D8NIO(GIUf?`2qEa>Of304xN#` zEMQY+MO&#!=f%%lcNmt>x*g7_xXj3|+qk(?BC|{6l|{3#M!-6*kG0InjZH46H(^O5vD993?xyk)tFpBp?fbx= z00f+qSbfQ0F>eDs(zy z$ZELNadmhRu*;`UI$EeU(ds2;?1X34t&21dBz;L1Z1d0U&@$1BNOG`~N1W%)G&j_Z1G}X8K}I z#=mpn!oiM;E;+J9{VJni!)$|=aBnI*f1MXsSJAe|m37?8F!;(8wIFZs^M+S`tjUfv!^7F{#_>?q zDaBVls&{r%Z(TIB^6q^v+jkeE=b|?m^~=8Ub@};f_uzl5PatjYS9!&_eWl2>zrET5XAO~OlbVS^hM?s+<>P+Xh$ z+~;SEJhcKy@~xTV*sBn+U?c!YGv;bbsLF@gq5M~5PVk6l6VT@+xm;%hJ`p>0@T;U! zs_VXkG9_6)B#=lhzV+6V14crY84o<(J$$+QOEW3x_I*7Y+#_MP(yZ)o=@v2-H+HU! z*`VrTXL24&+}O!PY+KyX2@7o_qsURt*evtjX`wsei+osJ_`eN%*5%36tegP0j zdcGjQKyc42%$Orh8h1U}59x?6b5W73_nr)ppmP{zs778t29~<~=ZCkxG0!y3z|fKL z)7zGie0?98^i!6cFnN3B!!ZKlNYL(FBBx^n)<)RhZUc7E%UMCh*phqJ;wCNhMRdl- z3B-`I>?6ak)wP?MOc9+*in^B1ygP&8-fbf1mgu%>;Vnc-v1oa4*kdgHkV$xIS#?w? zMoHenJkVqlp>A&GV@K8}k*gA#8MGV@=K4D3?&9EX2Fzjui9OzfvXy`0T_w`hB-7D)txNXZi%Ib^GMyzDOQd#qdH z8qkxWI~ugG$gS7(Q_JbUhrQ}?HHXdprh}?Ua^P=K`L*mdkMrB@to!a*gvG1l^1Jsk znz}2|5yt%MCnrT((A5^+3(c!Y;(;4*EBXFnJRygRd42X)1VPI&PwQ_ITVk5LfbSzw zwJei!AGM4|unqX}#kW5!{NZ=hs$z(Yh)k`Az@pfFBy~VX-kH7YPIC7gDa^SF^2P55 zs)W=R#*^Ok9|C7;^-qqOj*fE8y%}zFza~{%Cp}qtS00XFp|NlPTjF9TCSO(GI(+wc z5YmN^dCp7R{QL9giuKx=ZZNZfVOljJHx2f~7J9aBJ+Vmq0*_~fs?C?fJ3{)aDS59d z!3Z3m;Pk@FX!$FPdY8Ry%r66qR2deIiHW=uO&0ci_ha9myotaEh*YAKbyFl1yhxtL zpFQfQRVU$Dw#CTUy*pIDJy|R9l-MhprTWxqyGhyHdLpS2n50fo_L_Y%R=drkis_$W zs!umeRY8V!eqjcyDP-a0gl2Zkf+uB>Y4?_=xPaszJ{)k(nMAb=sunP@XHV6eZg&aV zU}j+Kv>m7uT)Ca^Dkw~5%gS?-uV{E@qPNLi^ozad;$Kdl27+5Uuy=L!^{eznTCW}F zsXKIQ1wmr=mr%mDF_1P;cPKf~Ac3G0eksj2(~y`{VoveTRg<$L`jM_pkCB@kDq)PS8e{4z%ZmQ(w3Aov~7;bKciH+q{VM5Vf|fpnRQ*5F@KaPAsUt zsBFo`F3y#X$jjl*3k~|?78obQ`>Qq%+CKOBT5Be8#4L>x^2jrcc`1(H zjH)jdE(K-@Sma}#ebW(6_ln{5$-zc0*7QFjZH+9QuIwYip;LYVR8cBU) zg*GD1WOSarkq3hjn@uxXj`W7A?94aS2U3`&T*A;H-DPhjCJx(2Pax~t?mf#|H;(JU zJmt6R8&THXJi>h)lDJO{K3kg9(8%F)4j*nc%{@b)8TV7IH)&2QZW}{ui)@ce?r12}^<8Ew`}gMDtz&k3+Gh^G z6@_G~KVT+pN3DxsKD`U0$9Iaf84in9SE9x9M;zKdO~$0-VQwb`@X#D9c@ zbAOHm)>{c_9sBFzE~nv_W!-}QGl^(9l1osG*tts>zwWP17z`9A3g$C?%45TU8{xa6 z?yEy}_zMJl4uc`|dzQE;&mBV(v;rU!b^cxYbH1yCn)9b+`LbXy;VK3ycXYwX(RAHi zc~IGm&Bj}wb1YLjdaJ}ZJfF9-((x)y%I8G-^Lxa-cPq@*L)6XhrI-LkLr4v#dimQp zY=~ZA0$#MiL9lBeE@mKX!Yj;^P~>mMi5QRXE0uyV0Z{rekARlnHaB^fLuTVO5?CK-lH$1N6;3{S2+|j*V zy-FYuRw;=M<*k2hcDS!n%gWx+`V=!6d0{Yg2|V)aY{|6cII&;P?2G+hZdTi`Qx$e0 z6C)B;+x#6`89#1`a;4_S5bX>ya?F>jatpWT>GbDMWDnQ*J8$PA?Bo4$F0=A-HzG4e ztEm3-YtS|8>9De%;)&X4h#r_|vW~|N4kz2F?+S+BKZ%Lr?-jH3RiPa1%wt&1Le+b% zw2Q)UVT)3#31PQv^Wg5o7S1U{ntJUXPa0#P9?kTj z$9=P5LuGBK)h|ktK6_^I@jfJl4CD|9Ao%$B1MGFmGEwWscB{G+W$>`>Z=Qg%vuipX z+>$C`9q!D^ialEW;cTp&vG*mC<`lp##qW^gl+5iW8?dH68dK{T^w4<`^6ebA4=%U8 zP2CA(OAdTKNJnU3nUQ3|{$jI4@nszC=BGV%yD8u(St&G|w^sSb9csCnk$Zum`lC&ZxG5yti7VTM0P_8B6$&SvIEHMpDlUIAPnN`?hw2^STp4w=R4nDtIvCJP1bT)B$&7A0$Z^!>d0X4qd(Q{Ct;Zn!rwJ)o60I8}@lL>RqQ zDBY;Z^Yuo;#;Pqdwp0O8A^lYn@uk0g{Jvau+l&yTQl}|6eU9eXdjC8VdTn6gc6%~# zqA3n($^8`V4q_|rSD=8G0w2!i7E7zS>=Pix`D?K{8ntnnLCvwCz*T4zDs~|C)aeja zO-CWG94n*npm)1_%fLM2t@*8U@FFS)5->e*-PYzzHSLeQYOHeur7osVZzvlu@2M`O zzUuqw`LBB;ms#xOmFD2dN9%0@F!lFwY;81(+|3cfD7(1!0(l}Uw@Kl38mDDE=PE*@ z2h8|Z>}#E=BL9~|fqVS<$z5SiPxEN3A(+FXJp`+R&s1QFm!B*GNL zU!341l449=A&UOPhqyc4mW5SFfJ^mB%?IQ$J@32lCtb*}R+Ox>$GwWO{FSe{{_KJifQIJDoBMGX^~k>S5W zx+Agehn@C}^~^I>OZ9#A=Lk(?@pgJvbvx+IOw^Mh#+DRD{-zOUklxfHxS}N zwl${qlXmXrX4kGCF}-`}ysD3KdcBS1ttRJ$#EixcrQy}ZbGR~H6uU013M&vW=5MXO zGoIbx#L2b26O1M}Dso{He7rg z%35*2vk;#A1Yl~k!{&cqO!hi8hN3gOE~vctF6OxAOWnFB zI6PsAf<@nn0?u2L4~Vww>A+>OHE4jtQuXfHCN;3+Qf;|dD(T&!Frh4`@4o!6pEFMc z{m?CqxXhezsY+3oZe|roylA@dKZE!rb3&7#e*XP|_pnH~(f8%2`*2eoAb}{c6ELk- zv%JwD5=rqpId8T!Ih2#J(<{z>)WrCMO_uIcWV8f82z(@SBe6OkSz8}xVqePqUK6RHmvj_}@9NYc4SqOJ4p5R5sI3kI0$ZF_oV8Kc-5 za;k76J{I-%?)zSLv&$ONbFM9_9@^-G>2g9XVsP4Q&bF$_En|&vx&Q2(|!P!tQY-a6i;`GfBZm4)iOOaK& zpe7NQo4Xke1z67xv7ME0*ARmat8V7Q_iiXlHL-wzNig!{Z@px3oY{{x%U8*@A&@& ze$+P$B~nAy`~{CZzF<~z)m19}l`h0Vll(p+U}pY?4bu6-Y)nNGTo@yqeEp~iq_Fzn z9xv2WuT2eJVCTt-6dDy2;1w)64TY7^f^}= z`;TTR>zcM!Ll|!r9j&ULg7;0{N8%;3){JKTqP)gL=Mk6hOu(=3qg3`jtC{Y54*cOl zu{(KDBPld6OT5r4*fkU#GZFBO#(GWzze&uErZ?Tm68-NX1y%2OT}Fq75iO@Y&zwOM z^z~cX4~`8&wLIs;!5tG3WYsbpi+=z>(iAI&mxX zgwhcDtH40|S?ALiCQ|6Qd4gtZtT!yK#xY}f(Tm@6eE0L$e!Ttn&p&+@r6ruwoNT8K5WCB=Y9@5O zvrq^mmWpPYBuNt!7HVme0Adm(Fu`9t^Y7l?yFo06R&iUzEb>z$CS}{UNW<~}k zj7WrHV1NOmH8jZ>nnf&0nnEEYgd#?5B}syzm??w|l35Va4JIhf1)wDe5d=m_BFz&R z5Wz$wB(Vu;24-Oa2gHy;9})_(5p>X9EW(3jhV9lY9kBAu;+;#xm!7HtT>j^Q9d4?F{O>1Hox%~U@wf6pxq<09S z|5cmI_($@eFo#tC1nO?~lAg!12h0O;g;w{^%KI;dx_Fk7U7QUpTw_hIi9`sDzuy5i zbA>z5!ZnLZ2OGGIzL!JYas>C5-+ z${~97O|ianbDIbzdMg9Uq~t2PE;LMUc4{=^do+H`9zDkt!Cb~tPo)~IKzfH)N0&}* zTT;nshp?x_fzrWEVBD_I^=@dwIC2DR*{6SGe2}|5z^J{}JPby6Pmol$xU{2pUg4`G znSx?`)GI4SRXO1Il)3wsM>VoGHOu?mLPXQmsVVoo9>LqyagkX3G?Gt^Mcs#ne6ddk zDb;@;V_%&=ms`gfj;MktU+79+?UPBFGK@;sEUd-SSwrEM=8=Z-i0z2hA4}E?(6rz> zEZuI($+?!I_R7sBQbgsc@!XA7G_3|eNJXc6RQ2@3Yo5bUKqJT1(Bki5tQ@YY`hOh7 zTTX;nD3)cn5A9x zD?GbpEyrM|zVkugg<|(2)&kW|PVD7kAhHhWKj*V9GrXG>gOF~B*ombv_@`b5YS&Ht z&%qid+SB}x$Zx+I(h$p~G|S^fveF)Krt)T-Rkk$y%%#JK@XHsCw>g)Bve}}lA~y$C z%&sdSJvUPa4P3Eij1APi&3jW{c1`EK5KA=0c!GRERtB}+Ydv9+BC_{9{p*$8qjbcV zczv!D+ae}rW^kydk&;QVKJ&DwI?$y05VCpG(6<>E8W8NXq+*Kn!Nk&e!(}1^-gp~f zBON=VT16hta`vyDK_lZ+%%R3%OeMMc=|>N%vdmL0NBVT~$ROT8aI%f2N$ z#D!g{sgZ4R-IJ+l+?f(FEi-Nz=|E8lJp*wCGR=n>ItZ=gxOfU1vxXEl^MzL4Cy31E zbd5gzsQoWCz4?0HFq>y;4_7rASXP#ALfeF1RM~{R>EL$Ly~?d$pcBiK|(T_h$cpRr{!P ze&@0IS*(pjN2YZ9n??*4`Uc_v?;U#b6NC+MtQ5cvN;m_gYcH!E?J z8d8_YTr7{`hva>|orY`FdCg4E5%2snodn#BKe(*sCx0 z2P@FSA?&;!?)WfE56Se$!(5D#=~&EGIt5$6Y6ON8=04i11QH1#pAbnt<8-&KdZMn; zP84)MMglB5&b!UkvX^a1uEiS84g=EOi!_Mr*TzF8bT6YGvSBAG`8~e8!fa1FaL!01 z$J*@pVfcFEi!PVEs`h$x)y&iUXSglo@bD-?F6{|cwOv=Q^oV`kR zVmzBVuBvOFqy~`;VY@REOY6eIAc6_pvu#S)ipIXv(^55M1397PxM2Vk`D?{WFsUy+ z0MuBaw&pUn=9U~)7)FTdz8%ZXL$$270Yu3C8Yv>aA^qKp}YEO(;aVXsHD}=6-l(R|*#xUK9O( zKCW5V{yY`gQ*e$i6Ag&=H96^zZ;3NCef-+Z4-HMx5`Qj!b4xS_N0rG{Rde{w_HsAG z6wfU}jA%O*uX6<`*?gQimMukI1L70T)n?7cv&x7OM+x@~$!$)rr0d(g8ON$(W-4Zh zt@YoV&1V!c-Y3ML08fbofM>J}y#kcTHigpl7&=xRtJO)t4?wi(B86Uq2+?9ia z?DVP@Va<1~Kz~%^KO!o6>|z!rbX{9dNmbQDEpLna=j&BjzNiY>y8i~>Z+g}E{>pSo zKMx1iSL#N2jRku|I?LVLEmpQG*@hA9J9~8aL*X9Ql8Z(H&+BJHyJW*!HgsvOlN^>_ zOnQSNRaG2v*h-PQ=GTIr?}Q*Iy6&jeIThcxJQa@jEA;8WTNZAxJoU|#;=V69TyHj) zZwi}vQAI|+UJ|J^i+3QKnU%U3nNwV>rO~Uj(2#dmN^X|FNjgSthdLs}J2p(S2WQqq zJ=@WDUJjrRctRV;pWKH&)1Ek`pP79p__diz!Iohv1L zG?{&>dHV6pr^O6pm^qh^d5J3*m(Mf~_hs4lK00PSTQGFqFabegTDXRop9nq#07)dX zW$4;SO@5ec;5BHrj*wYx(=>#eIr($$h8~ zZeD|?Y`vC7DtU7VKz}=y)JlP+ic76Mhw?5QX3VCMvZH8;$W-W7JbI<8RJYxxhOK2` zR6SR549d6V?(}X;xkU`v0MkNYnSa0}f#-f!MNcB$do@BdPIoA^rSDI=$kZUop_kR{ zVeJa6cI$zZ-HqYF8!kYtbs45#&Z>%0Rg-v^%h;(@6yihgnh{k!D-qR_+T*=9#!Ib@ z->hf1pQw+p7A%2f&tTBtL@har-HnXaH)Y%C+S$8?H)4sCx)O}jSQ0p#S1Ur`*Jo@b zFK4|~nc=6zb(G($W*jAojBKoGRO7Q2w`+1O=O-LFc1k;WGczY(LTH08UxH^ZRcw>S zdoMgH%`-DLg2c<&(|-AO7gI_$P!+e#%#7P>y1ZEevLGX&Ps8EwWeUX2*%jSLPD=%N zB67mC!6|^d0ZZq1S6zAE-?yGToO`_zf(z#^NC*UrhjJFiT)ngC?H-Gn2YRM!yC}o% zJi_Fz8tJHRN>>pFMZ30wUN(i9k20JxfltMX%pVHL9^2oH4pG#^g=Q5gz*AEpOOL)F zz6@;L^~=8yeAHXlsKaPms^aDcrP;JW?et9STf=R=^3IKk#>tVFkon0d`MCRrYtDat zD00jV=l6E&#BNG7z7pQc-v~VGI9F-qeWfR9;k~UI<>k%mT!dM>aYHS!?UPd~t|8ddV1}+xv6Egj z^Q0d|K#vheeAo^=3Lz++wJ91s7wd@kye94tnU_mi&uM*EwX(X7ZXsJcvMt2sx_R1prI;eoEUwloPt}vkK05=^ z;s%zgdEZM*R_v$;-PN6?ecelBxRhZ>9}JV8TtJtF&F+H5t); zBO2A`iXThP>qe`^UWI=B^n^I`Y5?205?dC<4!EdTX9&NEB>YIaRJ)WlIM`~P>)q3e zFDEF*G>Nak9#yGEn^0(Ae$<36Y>{@IzOU6VZz|q$8{aFQjr6_=z)V?o!Fjy zB_wpj%BR9PK|8};;K!3O@E+;L7dxttAA7*oMIm25Ath0>lH%LtySdkf!OvgT4eswa;$(su(j2;(4re9nwLWrbDC*C0Vgu-DY z#ATX|B+E1)fI%dXOc+F0W9&m>I<&4A6$0rO+LLX^4bMiN;@ROQpQ2thpEQ{^;;myY zUB7Q@I%2z|hZ{5mwC@T8SBm#_uz`}M#ol0OAX>--k0Wk@p_MTyra>;WO>(8ry?FO# zE3X~A%8jM3S4yidXxOi1D%?AsYID8XdxJgFnt|EaC7U2JKP=a zqD;ATcQ&#rx)YSmedY4WxMn)O_*OL4Qt&+Mbf#SWER*B6PHkD}s~} ziymuuLQBs<=JHg1hN0=uz{2h@jN~!q&gINA+hVL&CrkSDOre$1;aq5uaBj&BCk(Pq zl1uH?*{beGeX|#L*w=qsF4UDXZgw0M%pJR$-I=e7z3EbrkU;>S0txXWIvh?4pGS@| zYDhS#nL{^JY_`@h*D7$eJRtU_V*?pINvUIEG6#_apG8O)sWFuFcDM@nBWNn@xj;5N zac7XVf&Wwm{>_0%ERsp^8ga*CS6v!%^&Je$9$;yQQ9(2fc%mIWY|=R=H!itsox}|6 zO6EKwOu$3|ZRpF^;u~PQ8{eIKSGiYZ$(@F;gMD?bNU}Hvb9myrszMSed%G?PAb@vp z(xKrXY>LhfN?BRtoKt4r?W-5ICe#wsyewrA^wv{x)zYh&kFI_f-lbGWy5N|RTJ)^f zt?AOJ$^2cj!CHImG&*VEQFn2N;*||9bsp|`Ey79hAgoX)6bk@ZA73XL3uC91;6`7s z()O#@&MLTePYYhUmKEadbs5VjuRg#YJ-E#c1qyn0raNk@GUs<;Cw^GLkYbkJ-$F3G z$X|u}AP5AI4~QiAkU8oSDkIjW!d~*w^SdWCwKUPL7V%E=G{*}qD;$+4y=9lj)!oXS z?S;53%i5C2G!Xp|E!OfQnPoQ;?&ZCWFPYFb~**sL(Pb8d~k!gQD^0z+bB=5(c zNM4zVk8B6%b4=d0s#1I1cB+MBr`aXm?QhILrK-V0Bkca+L`GYTo_H&JAmddzWA|2J zRae?PK_0`lDN{h!rE@cMH+LE|r@?!wik57Kf1w|Ek{d+CGN1_EALr8%I9}Dpt}tK7RD}2x!IdGw#1{aSu%oVBOtjM=Vq)= z-oeEl`NruxVnX#wX~U?zJ{&>J&z^J5>nTv>v>PvSQR%Q!6!29FeD_92w=X2e4a`oV zvx=Qx2+7;O4GwAk)X+n%62U8h#v zQ%WbKP>QaoLq^{DkZlR3TOto$P7L9d?26p$c2M&4Yda0=0X4Uf(rzm>%co?AsXgX5 zE~CDWUR)tXoHOulU$yATn>>b$^4|kes}8Kadc^6x#1aYkgE@1Y$&;#PzZK-~YkipY zjPc#EtLo#;;?B8;ZQBvna25RAj&vMf#@R`~NG#Rxc6|KLpAMt*6x_pnFil2ji~84x zCwJYKLkw8uPS}me=p6;I?)=aIMW^G!II4FzC=e{&u>27w$e3wV0h$1?T@@1xLq=pFEp+Zf^J`$YwZrc&{`>pqcg}tM>s`i# zP(+FoNs>}upMGw;$V_4wGST!J*Gxn8gW^deJ~A3NFEX4qIt4~aX89fP*?!n7q>Zkd zx6A7HjH;-NDaD&N3pU*9va?gbrN}uhZ({AhSraDiyL7`_C$RIEQUi&rv$jY((j-CV z?|JOSgQ0g3QNmSDK$ls&)^5Xc+{3EuuFcZnR9{^ldNhwBn7xcOc!n$yF-mcs?>Isg zG1wB&lTX1A`%wLT(9^ALFv474UUtX7OpEC4;WW5AT@&v~x|P6?Ok5%=u@V^E1BFB1 z41uR!)y`hawO&e6b7mDziru%YQH`vjsqJlsoE{58=;hZO&*s()M?3RIm{2&Z_%da^ zst-%c2=c`@5b{nx3pMy4j!a`ytrzkmeYOw8KQ5bIhSLW(ghNBxYpx4X5za;Aw(lMo zw5&8sJxfk$?Mn$D{C*h^YtH&?4#!%QO>UfURkKt^B~?K%oB9OucDn?NFqX^&k@n~! zn9(P7a7EZxunpN#V3|v-wb0!&XI;)DgHx+Ou;m zT1X=(Cz;gHmNe2ml~?brAP)74AhjglBUu_x}x2l1u zHdg6-+K6^?{@v@U(=LR>DIr5J)Ea4uJR77dt6gSMb=!1#hs`-_sJI|o-CNaJqb~9- z?&`E^m3G}}t?H%4a*3WQ-KuYLw^{330;=l;Z&BxbySmVd$@?{RI=RnXR!v`};_?nN zb0x{Gkex%wR&b}fGV?D*!ge$m5<~qI|G@{ive}`H)bZn_x-6`PKBL8qH&xjjT45M@ zei#@;tLf@z*@@)(yPe9Pv50?6!$S#?NS(K+{c+!Z^iAS*_SPqDW|c- zZFWe>W=CBgL<(cC=<9bdnuKv%R;3_f+2HFQy>~t5%2TF`zQn2$@|uK^qH<|e<&)eb@L8 zOUCZBs(h^-SoqBI+SLm~JV>b1m59&?k_jM!N$@^`RsvD*z%Az^Qg&MLEtMLHw&Wu@ zRa>N8`ubzL5JgN+5pjNPse^;NE#W>P)k$PF9ZNb{O}aLd&utsv#$k^}b>B}@)t*lV zg+wzA1gG;+H4~6wd)q^#Te_Qd+PbCL=6TPBdn=!4`exSzME6)~m6*bAb;xw`C z#I08>!8wO$((heerAE=b%6#B>W&1SSYu8zQix^uO+{{ByZ0v_? zazG@L0m|-MFTz;CdN^!91al)$q&h8*DV8Y{I59SyYH;$ypSp54s)kEaiF)HU@Z$R; z235@;Cg-vZ4CbjZ-PINVyuRMOMjuQ!eV5(C6}A_Be;e@oB4Z8P=H{0eZbi&=7Uc|t zUg($Hl1aTDV&G}AM1Ah7vsl9`#XbExBlvr?)TcG&&~u{sQXd{`PjjqY)l0&S!m80& zHSI;6qiBtXZQtmSksOUuvRL~KX58EbZ5g=X{f zc}s?5KT}s-?7C_#sf(y0DVFmnQPHj}RrN-Pu!!;U*$DVaDNG!rGR+;=$pz6nGrDCW zqdTj&RXplix&?h*JiVi&P33f>xXkn1w^OqELCEy0%~*Ygb=}^?vkx9W&?@Pnm3P%J ztBrskCGF!JKDbH4p=>1M6W5t$QPUk-9|S#~JvAOnc55388w~+zr#j5Sy^Bcqg1B;> zgyO?y+1fzDq0Pfl%xNd6X5~*WzN@2FA>TpG)bjK3M{H|MPPd2f z4xQkAPYuv;=%%Z&q6wR;&#G?HH}<<-+gAwA(}e3H%qZ@52H&Od(N4qFi*_xV&XmDd za^Y{@bIjE^Vf3^v!p;r!HwC(e=ACtH`YJ_M4v1%GV3d3z_!-#6c}g(>7`)cAs4&Wv zRubmxuxc7}cjy=$ikw+~b4D?5Hf3z`qADG1ElPc_!Dk-Z)q&`t1FeZ)z1>xK?h>`} zAa4Bb*XSNPbiXcAvJAxa`)zR-E0({2-)qk&3r2@%vD*xiM*);W-5X@B^nyw81d<5^ z`1@Im^NZg%W_x2b!!7!`R`FOa2_f-3egniMlXZi(Oms>^OJbMN%!@~J=kucCLc?Lu z+IW@FYfFVPssu20@YAz(IXbuqvzfT3sR)dhdg^r+TBd1A$4z~rh@Nda!3^ z0zGuG)1D|8@F0*u1&0ox0tf^VvORtL_|F4V81U}?0<9ki5Q;{Q#9(YGp#E#BA(LE8}k0UcN>8JL z168rfs`?WqJu~NMZbOF=pxs0oL?0UBj9bOF#$97KiSUNfm1JbK$ATxwL6C%z8@~Fw z4KYHIUwCmcK*2^4g$4jdQxuUTDW-~85t>5^`}fve|-0O`}Xzsh)n%%d+W=k zs>>tP5`Uqq?s0r-n2&Ftdvc_gCd9_pY~eE1$khAUd)aW5UWz?Q0oyB`RQJ0k)WA<* zrm2!p-Oy{cgwt~$-Tkp?IPek18HUa1VA1&sV!o#R_@Z(V`#!6?#vb_w?DB$RXX{(+ zX$b34(Ki`j3E^;FS+!wi$x54DUQnSL#YK0{bfx=OvQ zXpKh44PY^IRjxHdoOo+{`un}XNiN#3U~DVo(rYNT014lvlDMmoyKg!uSl69nCGQfT>pFcdC{q!iNY{ekyRL}798#!OlCiA1K6kH;ncpe>7ZeH>7LUT9U0SFK! z74Y$GKZguh$f2DZUB)SM(FB-a_U9Nr>V4aNs(p&X_ZBG_TVapQ2G~prdLv}*S*=%XSLWqu7~D_ zm+V%wi#GJHrFkCvdaVMk(|&hktIqXT$i(k;(~;BRBhH{Y_rkitd$;kd__m^^6P6>a zRDUVbefw*^miGK=mPe8@87<8ow}UIT48Bvsi0#orJ@8SVBe_u;!h91VEM#NM3U9HK z@U15iyh$snyOy47a_4(Q5J=!0@~4(E+1mx4^p8pQTAip@8_ZG5=XMvKb=AjS(ikQN zMvg|7^To55n^%{aqMKM1gK;$blz4IVPCrHx&KXX^sfnDljAYl|47{N=m6NhJ3Pch_ zm9`ApZla{2feN_y3UxjLVS*-Hp);TTk;kx@Ki)oMKeiPo_DQv$DXV(^~Q^zHr|GILw))0dqV+cjfb~$ z47*>~A|sj{Wg9UUGoLRJ9lbq~bcUCH-A@?gvZ`{E;c9Yp#K^0!pAA5R?nz8ZeFzX7ihwu0-SY5x71QvJo!r+s*+GC?F0;%Ckpo30}3 zPx?*pQtU+B_6MtmrQE zIx*F48~H4#RlKHry?i+vVcq>W^@%8b2A&!FwboI|RMl*XD|x{oD?p`^7~${6f+bHAdcr37@SeaE5gM|Gg5VzV6RSDs@v zH!TXMVltHrsPg!$$2G7!XS0B`fj>vpe9G0C6c}rDlOKqC> zz#2qPCuOd~w!p&eCmutliIDZohKQwB7*UZc%=WWVW@?*PHEu5=(9k$9PI4EWcleDy zuw1RX`{Ls2U$)(OxYOwItS@>oJEa{t)(`-iKxMy+sp9UkF2}G1zsv*?>Ioj9&a>Ae zY*A4Q9rL8-Yf~v{GOnpD7!O5DrzbkMv59hg?T_B!esyCelkh(RM@Vme`R-aiTcc%S zk6nkAQ!m)xAbhah>;o2c)^ET7+8xb-i&w16tCrt-HX(2BsZ&+2beC;(Y+_=O_7(3| z_SC;VyVGmB42;M<_SLDn`fJ(aHH|Q8EDp4tr+=?D#XXh#-DuaN62?~fO;BT;*I-Cm z%r{Z6d)c!(GFGVUV$n3+k7e)7;EE#YZjDoJMcAfh40)q(b@3Zf83EbjYAp&@nk*GO zA7XI~40MnPB!Wd$iCPl<+qdXo9~H04HJd>d6eCsmX3rNZ)>BL4otdq8Q6ly&pS-u% z7ah}B?#j3Ui=s8ZOuJy;0?t7`cN$!2mTNZ7BS1IwY zq5KwI3QD;HYBC+%+S8ctH(C(oc1u~cohZ>J0J`k&RG%2`Efjr~wG3lKH@#TSbc#-x znx_sEZTz!as}ABG&aSB3q6sAUf?f+jX>E$0m@jR|WX6gUwKh0Q4*@}*eyqQci}2mo zD!X)etA00g(hJv7XHKP!vyM)mPQ#|)wymePG*1vtJ>c-FlGa7B+xgu=)t*Ja2%I92 z>*;xV?(59@;}Gmh!U>K&#TOr%0EiPMzpFp1ku+q9*@&Y@@QK0SV#0Ge24Qb92IRvH zre>=Dknu1mA(JpEgP(o`+Z}x0o4Czlu-MChIQ$1)=dE59s`4`V#eOoA&9y2y1FZUfq+3If_zVbB!WpK5_J576CG>I zt(IbxuCuPlD``R0{b$-imNbd<=JT!AF`m@*^^sTC#)U$+F7iHEK|p)PZhG=FGcvX7 zOYopF^`TdcE(^z6fy7Y=}2Y=h@F{~9yNvJ z%ZqS2sv`zS;fheZRtGxg*_fmVJsNs1mJnk5Dg!Vlxe$Gw92Ihqx}>pt)!r@bnd{PO zC5mhZRK(jW>%1=CE)h)1(2=ow-E4Ln*{m|+RQ>Inqz!Wxna<6JMT^BMIehPTO*ijk zwH9?sD%XLbuo7X}?2j3;!`5-~``0@g3uiL+YIOotnNch+4RTZ9Gj>$!1my{c%fokr zU^N=0DRMULScTH->)L8COM%lh*FPxFgR-ARUW%n0tFZMU;d=~IiLjj3D8V3tK_n7M z1dvAvPrBzSXg?~uc%}@}juzY)O=M3x{t^p2d4m;wu^Cc*$3(>}OE6t54=S6~)osO4 z-PeQ{upNFI@`jy`xX^9+%Q?Z3sEkSk;p}-UJxtc^nvKC7xx|BWlNC)IlxBgfuVcTw z1MUjUM0EDni@DAz8k~E2Bx9gRAahbGr*Da@S_$)5*#$!ebk^BQKPibcqir8wgPB4>bbX1hYp&B#)k78DzdoXCbMSTSuM@sxIXhOx4!uD~!n)$c zj{s`#luQCi@$um2vZ|k|Ui*g7?Vf$EDL+1zcNZGmo<{)yy{Gyvi}ebN*3CToP6PGc z1b$*XlrvVt(Peb+3*A{9N*i;1;_rRt3;p5x{XlbTea`Z|UC*F&tu*6K>Oeq2$R#a{Oc#+=D`dF!l4o*0PbI`2iVSQA$OHYm(B?_kE@P%j{M9Lv(NJ5|QA z&C=A)i5l;q+Cx^fDsy7&Fx$y=w8t7!Oj(arhQP8&B$MI}4G3wWl#wAN8bp!_0Dwot z9h5%JPJ$+|Z0p=&Cw*J**KWT%<;OcA84rDP#n}KFAc8<7k~~RwTfx?>J2?fpoJBH< zo2+XY$qcJEDd{)HW!IHBgqMC77qcM(% z$;F`dE9gd0xN??;V@mQvZCuMZSg@0Vaxs8Tp_beQa+c%XOUf;bz}Ewp*4;0MR^v6t zFpI?ZjtD2>MU7l*nApDH;sAK|DiHQpU0CHW-cqvn)b8dMZE$x%L36ic60(%1*RyOS z7&La7d=w*O8lk>G$;pM&nODsA(bl9JLgY9S_Y$?yPcdW$Y!mCMxx;6`qwl_JJdz#0 zbIQVxX1hDQrhnd>UU4^WAm)dK5c0?HW)FaUDCE(2zu^XlOxv~2SL)tfXBzu z&sLei)!8x&1{N8Tp7(`cL03$^;wlFl4;#kPr zpuw-6OP<$wcaZr~6^zu}NTtBqTTH|kH)^ZGW%J?Om0!WVniJ6H+vF(H^UITpt);~@ zWb+9a5WBols72NSk7Jd4=f7L0qP?@3RrEg!J)RrU4>7(=W{fwj`q4R?C*dcjiv8`P ze|ooCi)k=+jf?!8-%Gvr1)E(7$KP-W{1bYB=a?r!du@L5&UNJLH}UisxZI+0}iD42XJ!9Tj zWGoI+9eCE`r0`c^!6oN&uC{UvrdZJFw$ZTnOjb8ep+}9)+0_$%iUg8F1M2w^XuK)j zhs4WG7nm1qbuR73+&f*c=V++UMWE2pDr<6FkmBwl>R)Ej)&xEP3ITdH)&mo%?UCA7p{Oe$8a zJ))p9wl7@cF4DGHWLnEYm59?LDc7zIRb<0&En`(Xj757DzS-SZ!*1%|&#AYr^HScv z7Y$b1N1NL@Qtmtxy8||XOM9zC>%Ox=?^_9JYemCHM{?)gRMX-K3W3XNR_=uaERk;U z?5B4rgcY0-Zd^&YF`k(x0~;lFP)ipebK)J#uj;?dU$(9!^DAw9dAE@2hs{^XSfvo4 zL`KhCi-k}WH>;$zPi={1dv;b-kj}cM#@p9q!@TZSN3_c{gHrL`w!@l_RP^N>XJ+o{ zid`@6vbwTO+ykOA*+|?yaa`BJjNYL)Jet!QH?MOj(ae`^h9LGn3C7Nww^5rQ7zM<%m^1q1yc8vB*;XBjHj8BYfFKlG|KKV;VeSV*;i2Q|dky40b znxCR^l@+l5s&)?f?_#Jrjl#+nr8An=-CM%9BRS^4aSggE-ep;P?5yj&^B#B4w)JaVbY>! z=3=q8Z07I_#CT>dax5F2x`Y9{Qv&Ncdg8U#N&VIG9lxLp0jsL7CzNZ*R#Ybp31sy^ zC)PzIi~&zRneNChHc=&ZK(J7|K#+p%h`8GiWt!*3MhMNC^N7T!!^9prCRMrd_my79 z%i2BE#owLouL?5bPC4z_-4`Xe>4wx^Qdv5hedd7J6OguL_g^}^jFCS|%84!mH zrI=@*oCW8I7Fz>YV}wTHTT=n|bFTa0;`~RBdCMjHi-yMUJ!d(g72F#4SX087GnYk} zp2&;5+}Fjj7J3M2Vp!JBdZ%Tsa(64!!IZ7u)E?TW>{MELRag|ajfX!{KILb7$kL<3 zw{uWn-bFGlNFoJgOzb`IN=w1mE`J{__7<4*o6$<~4n&|s`9glm-W;=rP%;rMuP^jjGd0ryi5WJp~94Z5<_@SZqn+;_a}?efj5mdu2ljn?y4m_9EyuJek9aMV{` zP#54tK9tR6irHTY_MYoq(5;A}*n_^Ydo}YAc5#gC?6P`tI&pge?VI%%9hu?>o$R5!&Bzz}ud8mWry?rA67wc`^rTNsGvY}n#DEcrDNU3_Lh;{Rl6pvj0R)0iDeWv#0<+Z)*m!lK zekuEAt0=;2u+Dniu8ue_E#+e2n`-MV4Y7i+pFIk??e>E5N21MoIWX-^n1-u_V_8SS zK{1WU>JaLc*4E;=xc*`>Vs@Kof-r_ME9hF#KR$-vv;+O`u}9_C*82t^P-&mi2qWXV z>RpQX*SBr0*rq*Sd=G60```iL+eE3yBpK%&LwZ!zC{K#SRW)9nqB8v%u+x-zA4 zepUvyE8h1rV4M|h1Z%{sMv&qK#Urx!t~#`5i6oG7Jyn%6h{FuK_TKOakCzNgZ)r)z z`*6=a-fVe?bz#tird9NJzA66qsv%X(iP#s=pAo=-(^WQ0>307PsD%&QRN7*qD9y&w z9Nk&Cjxwg_2JNqsZ`?{^!y~Uxc_(nab;IkGLQy2Qt>15_WZ}I_ehLn)H;RR>oGACL zO;kK!At!IkDaI7)tPZ=6wxx8>w2!aEAWrD=Zmmw&S5wn@b(A(|*C0kK3YT79I<9^k z2_%u_@Ic?ERuo{=D5@QgSgXa5?XF$a^WgD|OH{F$%4w!kyK0F`Mg|t41y7NaxbfV^ z>)LB`I^WOBWsi9c)hUKYKhNy^CU&`>KHCYcInB>d6f^AWrY}*qOzPbE!9JMFsxs3P z0&hC&GuMB`=&U18lzubs0hG@zvmTT4i_OEo$c!BvT{4GxIdpNUM8@B8%C}Q4DLjR0 z@jip9R|Z|+Z^Gm6uj;3z-dBoOe!J^%R@NJdZ%Su1Z*4a>BF1ajLt?J3la*J0(1f?T zU+-ObA;o=|=TF(JWQ77y+yoFvB-+zedW)d89F%2-1tBLzY-zo|-G1^PZ7|Az$k&P5 z@m|&W4i#hajX^?rdb=oN&pneepJ0y{KD{z<94pc;#|F?GfgMsAM!h2P?a_i@5=kUf z2&sl}f#+zNJEba3L5g~g^&~7n^8|fe(b)LnOFqt`EN$HvIz#K)N;U~lrVkV^L|zz* zbO99`q%557UB=}D-pY~aM;wWnLv^{JFhHLWNCY1ed`KjcNF)Q`PriD^%DYn$(N&o7 z^4Zez?Ncbiz)QJvnJbT{>8}jqKIoompj0*b&e_#?K?Lgj+*9W73{`dft;hG6P?j)u zPhvWs=#hvo2vRzLiZG&ms$fUJH9|SvMcSh>jr{L3gshx#4x>OMATzTunJ`<;o9l{P zJ4OVSOGMub+cM-xsTZ*FP~0;#`8-nyDF*CBV;92S7>{Obo*TmL=UHb~^m^r-hN(AZ z!F_x}Ur6yMJEaVGB)<*TH=fmQc*i#;c~_ktA=)Q0(qWR}AuuxT=MkHrKp8_F*5KR; z_&;}nUiVR>b|1Xy`5f|olKezRNU8mP-TjYp2PF}% zdZps2UTIwYw169`P#_RV2T-GW@7*@-?z$?&?;2D!#qegzrBQR0F&(ImDqk56=dPu4 zi7!er8Vt&xS#n5yu-X$h)uzVSy$=aX%itqdwCxsh8k=`%s_`j#5Th;5Wr-ZBqIRKG zKvkE`Bmo4v@+{l#jh3}dP8(l1t>B*Rz7Rei{1Fn)f?>)3s^ z@Uo^u!)v}&$TitP@9?veQ98H@K%JXkQ%6y6nL+egnCa`xiJUV=mBzEIF#C$U^ z&xxl~GV@zTj%v}%YDmVhnbQ3o{njw48?lYN6Z(dme3ncd;w4&Y^9ma<@E-b(K|%OI z%-)*nud_YTDnO~}UF_q^+2UYI^voBe-oqsL*qrAyOFq2Tp`NKyA5rB&=P+?)-)6L~ zE_DTBD{ixQFJ5fi?QdU+ksZ^lDz8W`BdjE0Ym9Zq`(}4uy?WmVS-y_+bH==`{Klqc zrY54O$r4&75eSbw`{%vg@7)rF5J91YvSvcQb|A|@LW3n7RxgiI2JAp%6el*te(APEEzek2k|ZMn7Cx-ON7 z7a@;Y$S7uIn*IoHs@SA=byUR&Svw9#dB2^CiQC&*+ocZd5Su%bZm_ACy%y%(M(#;Z z+x$MQuijmr2sIF7{s3#4N|OqKNo!W-!^GZwDox$to+{PEk$u`bGcJTcI~v8*Y#YPD zGMUkPR|C7ZCWN>c@`J!m5@%`ZdOdLYt-Z(V_j7s&e_3Ld=u<^~!#)R?&uVu0t`Ez~ z_Y4Q9dBIogQ8-3}FMfBzRM*V!ie7JOxWzgAK|c>K8|dffGu->HH|vpdz2!e+uC)|e zj-we}iUs9TJ7J}!iUqFZwuX8-#H`!Xqe-GVahp{UOW;D_#bgGe0{VAM##>$4mMb*hS?;!zeWu06V~);l9=nu^hqZRl&@{Ivk>Oav zWp%b(?n_r`$#)Uee^KF&mikiAvmU~(d9PuAPX}eEv=Dx4Z*t@AC6R{1qYqa+&B~pz zca-;m5>R`|v6qq&s!h)FuO=avZz#sUJ zOoWh4vC#d(13Ii36@&`QXqJ)=VsYtswmo89OXIMzl5eujcX9N)7_-f~n{V*JVteXC z5TVAK9qo)#1Bw zcUl0TMMG?LhN>n7p2ZY5vbngvh&Q`6nuFX^yz`_-Ky+PN(q6!T(H7TMI=G1I*lL*C zcU1|}9w%+&dn0GD@wpi}JvR}W@#=eB1KrJ?VM5D)q@(F+1c)D`bRw9IlgA(-G`aIOx~T`xVjjsvm}jY zIHU=2=paJ|S$L*a>33K&oh+jS*f#<37}qepovmMbs}EX-ynS1E8;^U52q1z8AQ4oC_8*ja^(CZP+wBv| zjLdf``sOjqSl+IBHzst7k)3@d_tm&J9NpSlL+k9FQ}4X`>w@-E!7?VC*U9>xV0Z6z zX13=T-OQtsO6+52n7%xg9#G0tko^<0mU$@cuavunosY66^=aQ>&Ti; z>Y%jD4cWGE)h!I3UvO|2)y^-BJ7vAAAr)EpGy){tyfslnWF>54uWvb@0Y=f*{TCY`1zNlrn+V`FU6&|%Ah6{529uL=V z_d9&HHSE2(m}XTsG4Do8kE2nvZd}=>>2zDY9o~cB_qo6boNL>Q)>|1TJP{!HkbFVT ze)pAB(Ik~5#a>qZchtP(WZ33&{ zDGTgExK+k++~;|Cp!5o?J0hDsaD~K+++sWlBgBI7@;gH}R@?)_a^Te$WZ)t>7^J~ME;2;%U93ZCqi(ItRCVVAy5Bql8_w z3b1i28E~N(5iFYg*vwRYF`qtT9J(;Xd^G+N%XvJ(Yn_Q(BT*npC&WCg>So$mq;44FONjQ@#ijwv0 z$Itg<(?1!vPX_Y0q6gbB-o!1+SiO=RZ@ok~dBr#!tTI@zqA*;uC}X0kUwCv4o88Vg zBM!qd>~cY4|&?^L)uUULDnyL_V}m$S5@V4$I8&*}e)PPL}cN z^1(*M^l)p9o#^8=>wdPH^NzYACZZ~0Dy*-8_<|uA(fQ5m6vH`wjcQM_ykrx$P?bl7 zupU!c7n+;*W_ss^c;0iIkK9YZiSCz{bhlSaziXLlevemGkJ9NOs=U7?*TzP@-9n*k zdW&~^?(13R3sgKod#1H|B}KGLJomXn6@1HV#aWRfa8_0a*tI@XvI7phr;77V=?YM{ zY_`PU`cRAF>mD-eo-=)XWLyKbs${4rhKt>r=-;Q8irA~9oh-s5dmM)kU1&htR~|qU z;ze6wy$G>hbNlG+caX_xl{W{@Fi820{lmC8=mOy+Yo zJ*0Tcv}en%?9HsYYcM>?Tpv8OBO`b*&LK~mmBh`Z*0Sz2J1{-wcy0`%1d|Hg2@b36 zv)1+7mOJGK9K4H1UNOisb273^wvcOHDn20i5(qv75}c zO_EH+kRTuslcg4&p{?%j$`cx;X6Xv@9o5D?m$R>pP0f9}I>e<1MJkDvgS(A(Rm1hv zu|*bCrr26C_o{b1smJQX7@N}0u(wncT=Kb41&P%x;ndUFAE6dWUs_ zu>`p3XI*v{skuxV<y4OQ)pd zPi=iO%n}ue+*Gdn0*&UmbI#sL@7wW)aNCaol3H%OzYFxy`#1Fl9)BVQPh7OKsN{F% z={0!sJG7-U&W6aG*^s2HhN=2Q9SyN% z+8M11=~urSsjx>}uFi1EsZ2<92^pU=tc$0ljNi+x$Dgi5IDII^mh z;MKF;AQA428Swoo5|$$z!T?fxik91%n$HBx@mmrZ*9@k_{;$eA4RK`n!^GxUf}YjSxX*!YvwA>&E@_OB0>3`_`}4!Q@!7_Fpnuh@8@TTvewEkG;{lViAl=x2J;DAz=}G48C|fJEd;};O}az zTIt)yNwaHacRH2Jn%Q@e9stz3cg`InVRuAip0eh8L%GL>@Ar8vvDcyrVhC_>z_n)2 zQr#B2bz6m+9bM~7>oh^I23t>*lV9N#EI6% zLe@gnWC~;T%YDr6z)>fMzYopO+dZ_#B1J4t{$D8j&ZtO+Cnw*I!%g_otoQud~xZzNaE>+=4;yJ_MT|Y;HJ~ zvjZ^Lse0WlYAX{-A`tEbfH&p9_+5 zH9po^bM42;w61JD+ZyiQ3>Td5I|CzXO`u%~>$NHx$-sWAx`1Pc??W*%mF}$jr568v`=Fvj)Ixc?L50YJaBGBp#@_OgaT=qEQ zuJxYVhkmye6B9%-RX~71CoK1Mthu0za~B3CTnlJ1LuXai=?TN!aTX#`qTdF%X6;vj z@CNb@5(uEnx}B`DsGCQ2<0KrI$z!=1H3m8h?+NQ&vAQQW#67L1s&Ofo7^5vW30@i{ zSqv1Jc9x_OH)fswT8!UL#{G?Hd_Qin4;>#n!hSRGEz+q}HLybE)>IKVY%&p~j+QEG z8*2^G?oSoea{OEe%KchU`IuV)B;_$yOwe5WCvQKb@pM+_Y)h&TEhklYxlC>2xjJ(g z44)E7#(32=bB_E0d!co~)sZz>Owwz{nG?HmpPjLlLux@hMmV-2-QtYrXkS-GU#&~q z6;L@;x?_m$@0zu0sd&BhDiiTCec1R+k@6UG*NF)$RAQDLglJD-2`wG)=>gne+{<&HJ!<&!{zD&7y zb{!g2>^OU)9%y#hq^MfkN#0d<>FLvVn<3hC{ZD@Hz8svbT_{bKlTqhh(QG5#kAzzo zL`&tip{r|G47nS|?bk@sIu=V0D$7V>*^7-kbuED%5VX|d-DGjFIAF3g5j);eu3jr2 z$=W&|8Xo3ecixMc6FeEF;4)%wHv{zC(1$#Dx+@4iB%G^qVf6*nMR`8nTPLj!`tSWPW4X& z(~43YL5xFdStRp8nwtYA4y6W|Ztxw2#dHRI%EzA#2*`0A^+>pLNZWkB$z&TbE39k%W5tBh zFlw70&u!&AHbS7hyJO4ILMyxjwn}=tYcT36N@;+k#5Kv_w1+Vw;?D7;0yOjv`m$SN=?w|tR;42}gxJeud!{MONinjI&|P47#GqP~=W zKE#m*{TG)NwU<=y#p8|Su|0y_rtYfyyQOYE54WplYwbpy8cX38we7M^`{`#7U7hJUZC-dUyem8zgm5M55+34SB=kQPDCKzS|%>3@2XYN zCG67}4jwNIsku!&A8i)n6cJu`ZJw$UU(QE_oQ>6@>$!`-)oSag%PR+T2APqe-sYXB z$Ju-MXz$QHZ2nC|{~7wy_F}Kg@7f8n2^{n})ytpvCcRXHXwg?R zp|#SaNFlD%u~6D!xO>c;6Ru{+(K$<1KL`Uhtt|H9KLSN-uP56^>4GK0gDa4j5Jz_^ z^lJ5ik!`P2O>rbMABFVYUTzPK-T)xw_z->0XI+}u%U&p(fjVJFkq`(P%Ne5~YZJb^ z?_dv_TIzfsHllak3Ma}Q-`*tnf)<1B)iizTB0G}65E!Q}Z{1~Bn)P0bRepOgtuGlO zt7Qf79oR0Lj+TVqW!pUq@ z{9^rFjF5h=u;JMnw6lu7=5)JQB)OaSlE_(ja${RE7Qd+0=0F#4%Cuw%TiPT^NMk2DEw=MFnY4X>osVyX})^Zq^ywWQeaL8M+ZJ3O+^6?~t;s_v; zd}YphuAhguxMj1;d?yCY#$Oe-)6+dMCAyLe%yHT>ZHvM zM$|um>daw^JZQrEE^SX|8rSF&gIL-tV|a+XjYwnKMs7r_$D?O5UR*VI7m6*&@%&Ms0drNyJMGGt03=r;&55H2cf02bD*v*SxaVpFvPUm%$T{%&@(Q5 z;aAymcVi!=W!+RD&VmU5f(h{?lBr4{p(Mn@`S0_c_mT!8%w$NJNuov~QbG*P8dGFR zDIkzZKM-$qACsl-zk0Ugtka^ECe+w<&J zsMGxacc_-M@9XyYEop6)4%RSk?5nKWBf-e1$xBnm^5K;-`p<}Yy{K;F+~;QW_PoYT zw_!EJy*WL@C`CqT07T>~h|QXXhH^T>e$qimHC%d_Hg|k`Zdl^ojh?fXOl%60WnNc9 z=>r3AU>SP4MXV)nKF)HuT^!oN1U%p0qY1AxznxVPC zU1exD9a#$bzyPpFAP{?q300Cv@gR^!MfYWo&dOWIYJ}g4ohc~sB>0fRN*W-T$gvFg zp7v?IC#wl-GmTYZrL1y^V>qT8h`n}ZL>2g5aoO&g=>0ua^l30IgO=bbFXlIJBOL^= z?{8X}qwgi%7`qwklEWcnXmzu&@~gZ&a9%xam9f0EVir~gFPl5aPWHbh8|ps+n%#JZ zTJ^}AKFmJvVEQ9lqBZnPNenNPpjqMe-)R|g5sJ1H9O@+}C2g4Qxdf6yJ|uz&2R5cB zw<54Fy$|GA`XdI0u0E3QDG6id9Bn;Pq1`9-jbcDP3eEXKbDeb}@443q*x9;QwZcSQ zf@-&2OU9}~8Jv*V)TCx&=8AXBHxl4SkPiTYr+W{yPMAfKWhU(Peq?s%LGFsB9QloA z`L*M5_OCYsv6^U^qj{5?nW1_>a#_qeI(98HU{@0@ShZo=wpM*QT2)9~5&O#l&q|*A zt#KTY1aZmtiQTqsjJ>4rGFAy|zVkIFr)n{)`WhV<&>g-ZxI>sctD&Akt2!td1UaoZ z0N0T)ZC{^qE5H@-3g{3sln3pmW03`QSQQp#R8+o7` zq8EAhy6z`8m;xcS}!}M>#Wg1t*|it^YQ0}o#ok^7g8LZQd@Q{ z9I3TdqMLbc4AZ|bM7^1gWSe}(y=9L3^^Zywb7ywxs=s4LXBvuvevWL``H5HBVUYxa zNF)#m6%<63IblSXmpPuNt~%l4*N$s`yWMSY?3}ky<{6f0eM_yuOd@jXc6V!W*3RtE z?XZ+S?9<)s*!Q~N^5J*Kw#Ce5yVq6wu7W(XLH0>Xt+~@XvnLxyLVk(#o3tM;ok1Cs_YUE4XRY4=7lZg z((4J+Lhjs2g7mBo^kz`Zp&3q`tG8Jim0OB-MG%)(R#kUgD%}LG?`u;}0Y4H!KN3wj zNebSq4YY*`ok5i_o+S<8SsU6M^N_AsZ*qt(oQ&rQ)TXSoq%G_@SZhYy*V_@}uQw3N zyvv+UZz`^c%8g{~!48U$bAtD5f;1xEK4^~28dr81-Sk%XP9zcpCK09nM7`U)wOa^* zNgmHQ4I5J*%+UnaWJF!ZHuiApzSgecZ2b>&e*K9WuKiED*vi8hMYmJ&hUrzFj?Ony z!=%h}$-3aM(k;0gmD5J?j#l1FY~^o7UpYq=zE@Rj3hYgKX=%uiVXEXDcPeeWy>WXj z$BLr|ptD}`RbP$y8O_#kS!Rlsefvxi%w2)Vh|O(>+sK<2P5gmJ-8ZQUK2&sNW6|nt zZ=UdIP0!Tt7#JG4?TD)zlu zce1f|cIDjpSYuJZR#tQ@Gm{~SFy?kxQ<7LmQ!Pm8nXQ216^Ky&! zEy4wPMf>4V#~H)k5PJ*PIq1Q6I0_PP0TsJP`Ck8{e zie6)l$MEi-diO~^lhyk?Hf_wrJ(WrZHwl_e0%O(@9u?jMkU=E)sNA|(@6#B^dpkLOnD#;&%AcQA4R#nk#^g)Y1(ssxjf-l= z`%|sz^UN2Y3f4qd%zKCv(B+6*J`Y^eX`4+%!I0})V;rSt7FdT%VUle=o!;$6lpOF6 zdi|Kv*{zPme%I}5xnfld2IKME_Y*pU_Cl}Afl*C+2vs$e@D$|(;Ipoe!&_**e(7e094W*us^wK!VT~Dfxm{$5)2j0WqQy_g6zvXRj>G`)ZnRCwBy=iB9aOkwKb< z5%F=u5qYV(G;eaVT5!VdrjOu=`<%*4P0=?3S?D7vxp6T>zmZ!^kv z*ngfuDbFjq@q%+|U3Cd##2>yt5D5U9A^|=kaAm{Xr#Kf_qt;K6L_tC~R z8J%-(t1QsHmGT;byL*C#y(u4DVyYrU)GK-3RQK->v+l}-AQC;sOy0<8M16_&HXuv; z6wg?`zgdKJ!Ke^@ZfNcp88&j}rJh+ zgCA{V?C?uMSJKTXR>3S`HJKjbr;M{vI(rjBu8(TKUhysi9g>9PiGZi2STw}ThJN=2 z)jLZ&o;W{Wy)LF?+-nwg-@vYxX9F11uw@GdphzdEjL0JCgbXs*!zS-yp>Zn<%=D}W z-svrGQ#ka}r#05^)FSz#*&dPGF1g{ff~-?#U%@mkNqoxcx%rwPSfu^M(7ej}U{zFr zK>(0^N1$kJ-)J>+F`HK$o1jBY^gVNJQ1^DkR_=!wYp+5QyR||9QPAAT;j=qYU?}Hl4-oCDp1~nlfnH;@J&;W-8Y?A_ri$_1RE>g8;)_bu28fu z0Kh>%5mow&oQsAiyj88feyuP&5Nj`Az-9Kt&X&)#M8}VTB$9jxAo!mG2v6?Y&OA;{ zh}7XeeP@~0?k+}|h?uj?bkht_ODDtv2?70fhU1ZQdO2E5Esje}eQ-P#N10qKlSUbY z&AAMQJGKRNP$H9uvNo%4F{Ku*$L?{>h*6Qy5_xRLHLdSBK98yx)q{LUAcT5#MfG$x zJ8VSazTQq>lQrv_j5YH=5J7Jr3W~g2DZYHtd9~!miHvgTg*0^df(Sk)gV8pzq=R@Q zidF{qti9bj4V@WXf=uPr`zLpj@GugjOlF$M1)mmVm+%$VuNp&p8)l|vmg%WtEF%qF z`l7Mg+gE%0;rB_ZyPq}^B)aj_<}?!546Zdp^0jN;XDSP`&BR`AND(n|XXg?CsYu6|kh$F6PDdY`HhCooo1YSXRix5My0jB@x-! zu3T^SX(WfB18H)g*Q`i((z`T!Vkye0d6{)Tc+m@`QH-~D-x0-?HvzVQ`n$AD3)fSV zz_N<-%ry{sye5f`^{V<|ce$$@!BcC{KH zdN-rbIp;3*m5i%rxLI>uO}T+9ChTQKec^IAVgicARVyB6*z)n#4k-7bFJE3<+p*a@ zQLGtRM-Hz`RnlKTLqX0HE@JXjJ;x*c@YNt`-dcuS@akNkoVtm4(VER#?$Wk1 zE#9i5g|XP>aar1rGC|E=;2@Ap^uuY7JHy4U&OCgm2CHB=)V^CPM{z*XSa-x=gk?F2 z73#`Y#jmkJmj1WDT%`x3`J9_t+I__0l5B*5a|mcDs#2%BIgyji$c_7buf9@56|R`|m!zo0o&@ z9>^KW_)a0Tpe34Qai(sqI}OcxE*4g z$riHLUiqiaM+tFx)i~SoS+f40AUJ9i+32KtFi$vmTX1zsJx$p?MVa>3G!?O zEjq6{1>km|e97Wp&@!q0=&ZpdownH#8R^NS_ZG1}!gU?(oeO&@u$6wyl&yYWL>%?^ z=s7N%7EguwS5S@EGR7(v?#?WGyFMiNl`O_P%-t#UL;5b`@1L1Ynx$`}75(tXwjV}j zfr?>O-2jAaWfyrnMjOLvhbum|t6Q8njz@BDNpn%V63n!Sy~LYCtF%IuX6qJjZiFEr z7plQiSN2Q1Y(&Nj_&u_N8sq2gLXnw4(M$Ar{Y?C2LB0}mz*Sqy=oyiU^_%stGqbxS zpopl5ir%~I*H^HHw;`jo(!MubF^THG)Q-o>@z2nV~$bvoEkro7{B8g1OY1&+Cv2q=cQnKb~8_Z|QTEX2KCB<@cR0zwTpVFsmhAU`O!ld|MyywQEgFy#rn|D(v zVbS|u8ygvW&^Sx-s#zD18w6o-4_U4(A1jp|SzQkjW-_V#P@UzDt5W^1_2%fJiwtNW zL+y8yGb`v6sco#IhZ|ezT|S}$pMG`USD(LsE)p3TJOJ82CBNmsL?u)~*0r26A&8`?kx|XQ7IM{FVoqpcUeEILaZf@d_eiq!) zJJvyJsQDT6WQ%EkVQ7jvGLpiXG}|Op%e<&HYhAV_Rc%$v)iYrU*<#YcQ*Caeu}aKh zW=tjDfH`p>?WQ+(qI5%Cpt+^oK5A~<)fTd!y_e_Y|1 z&6ABZ7?>;6IA&S#Cpz`JS>U2^3s~k|MsB!sKE&1E-dRGj0odqUTnu;H=Am1exDS0| z-B=K%-#DsXLaObC9?}=o{{vk;E^nQRO0Bx{ICWRg^Y7FavrEMXLhN}71^{YueeiWu zqGT!O*AD=SW)G+CspT2fj`uOlk&mZc#_eht)csrB@PW!u!e)f91r@J(%_7s45p?=? zX`0jNJ?Fa4afg$zSm(1I-jubU9(wKFR5k7df=CC%Wx^(+_eA%E!vO&1ro*C{lU>IT zbO&75o1&$|9()sqgW+VqTd9A+aW_->_L|)==B# z4^*xlx!b)e>F>(Xc=WMnYv;DFbFW1%W5us-q!^2wv`O(Tiv;3@TteHNNfC{);(s{o z`El=DtGR!G7Q^>`=A-ZD=HY*_;j%k(xb0yWE#6EtNr^H0nW>O`@;XOWQ`h)E)o5&o z0>eu0tVu09vzZxQVidWllx2WDn525G0**DzTn;hZei+@Hqt0OYUscn-5hgp^zL#<^ z`GrnR($(d3LAy5A#3ol$|X9qpHy((s2+HVij-Dw*C>8#08=P3peN z%Pp;tP`4L`Ze~eI%HZ<7KpzCQL7S;YmR6x(dlg%ztT);#$Zm<|ely$lj)E$TSJK?`K#mI@ZMOmr7XGhBq12aZA_A)c3W? zn>t>qook959SEyu4D35&u^th4(kHdjqUU-l1glW=N-PK>b(jV)X@IMcq1O~?)pe}o z4Xf4fOhD+f*8^oY0k0`yj92D}hO4m}%7kOciYZ1Up|xL5X6U0snDioTK<<;Au&y@!~C zVK`DMUDN1?8#lcgB##GM)y{q$+tTMG2)d?e>LK2{S`9UJ>`01Z5j8mcojN7~DdRHx z$b&t%+wf@u+RA5v{o!$@3v=`~(9aS;J|q%Ij|exd%dIraOaz-C&z?3U686!!&~%`e zgX@jlamGV^*H|~ZMr2i?b`1SJ&^aLUk0Ugvn#H{^>v9HCjGnj}I_pVRhlRD77nd$R zi|Bk{v{eXpr1IgNX$q;hUeqgfDbvq7*OQE#Rr06zD9N|6ILb9OR2AOi zkJ*wqOZu*<`rv7CRotnL}P=pXvMH1r$U807d`!pb(%R)leVos17Ov{e=MgD4;3+Afo-CQ2{@Ycn|RrMgAxXivI`rkv5A| zn?`C4wXs%WL|TeAOEqI`R%;X>Mv$PSBq|l4L-`1z{hmR#xBRtRTX*XLlnh2AGK>i_ zfg~v+22qIyOpGKM5{$&mn1l*RriR93(={QmjL^tQ88AvlQKX495-EcvFqkA7P^4H= zjHF4VB*6&-1Za~KXhj$Ogi(0}0T+Np7)2NS(M9c085CJi7!?6d0Or*ejB3WU6-`#j zwlM2BW=Pn? z1tB6}nj)D*nQ0axgh?fd2sC44VF*kJl4B$YWW>bKGDeV7BP5uhFwK!g8VML8kq{C=g;8%1DwTXwwLZAZU`5iXfDxgd~IrL^C8ZCQ?NNM97Ja2*8wR(4|PB5XOZ_ zqLL{xNK$E(U`%FGnL?DzNQsD&+x}X zqTNUQ(M9=)qW+=(ghc*;ia$U=5q-fFU_}>zKoNeRia!(q6Zi7k9qWpxhfFkw+eNhwLP#=&Yk02xP zMHhep5a1C<`T(Nn5CmU;e}}x|hlm0vYAC$|0E>O(#7Kk)iC_>@D29oMjDfN+Gz~N* zFeu3qW<-hu1lUO^l0q?NBS0un#2QS!Hgru2*#I#Z)2?Zn>f>Q`0BuO(! zZ4^GRfF zG-(h7T|Zzz5r264h>$o0IpaS}Xwj!%L!lH{1X1=t5jlRqfFk|D07di&qri$U;gZKiZ8Gr2)__T7wC!tpL7&hMHjRI6ZHlA0w}P%1OXQT07b`;P!yH?J$nWj zus{)ixF47Zqu?M2zqk=a`hqCDDZp$5eF7-@I1xpN5CmQkKvTb7{?>}k7r{-tfZ+i} z#r72m&v`6a_vaD7pbf`Us-!RPW#8hGG{eD7mPP1W|Md0xTkn`XHj>0*maZ4`Qf* z9)SQw(26hO0*n62e8f?I5Jeq`qVOV%0x0}JKvYj}g$3A(FWmt}>_r!}QGQ^6BK9f+ z_5@MVD8B?mLHUXbCczY6%mh*Rf&h!qAPBnw6n&ln6m$pzFQGtF@exIVMZiE2a77md zQ2;%G6mSGl(gKUhpHJe`WlC0*+csMji$$c=vni$|$ZZ9P$!)78CX}L?nr$+Yrp17W zWLP3XNEl_AnMhRGsY@j(D=jlqHJGfBuuCKaLPW7LOC+SqObkfU1hTM7!2>b`fTHXW z1YdPi_ksY6fPfWlONMfrjNi|hyjFZ-aP{DBmD1OXNS07d$!svm$L z2)-ft0)VE3QD+~LC<=QhqUNy7UjYC`^au;?0x0WcNBaL@MIVp|qkyOiWC)_d3P0om zDBuX9|G|n1$ugSAw!=Zt1LUvV0wSUS0)RXJfB;qh|NBz{h5PT6*Z=?mU9|*(J>f?w z-NKV`L%Ino03L3N2{hFzR8&HW1E&x5FOXzOupW{pEyZHrrNnk{Oy z<;VrwZEI#$RV}kosjRniay7NIwOcE9H({-6mfKgJC_n%J0U!-eKr~W{sp%P@jRrx0 zCJj^c83|QS)lbxb00001fYFf9VF1t#Gynrr$)G7kHBb*wGynhqlhsIp6p+(TL}VU_ z4KP3yr2<0{rBBE;OeV=14Lp;2r_MXE~hYoN+SWi9yReKyvMHuo zx*bB~;H#H1;p@d#Q-`=rGL~dZO?G?=oeG^wnM$6_voVaxWD^NQBt-#`#X^`$G(iM1 znPjj~7_wO*HX{@yVl{&zLLh09jI3l0Bt(XSD55M3&?YFvNJM1ONkURVL=lZ56onWJ zGhs23$&(Zj1e8R{BAR6aiHj17h{mCm%v#ZlSyod-WI;r1Q!JV(prZsfA|W#j8yGDN z#*m)L@J|9HPPnWe`J-&Uv*A|6Vxu3T*;PXVMHY;nWivlCY720RWvlr%-n)|kWLXv`%?UHK_X!@ zB?gE|Gc=G(6iJzxGZJVG0Ah;`Hrs2u|Kt)RM8c67%~YF;i$z>s#6M@TH_dIGcz=e4Yo0(LA7YnMv4TnVkp3E8pcZ$ zhRAIgG-!>D7NZCzwg}b=DABP}ZA5GoL{St`qecqY#i+Dxt<`F+a<A_^MJSms3n^hSS4Ejg zP`tc`423S6R&22jDGRq*F>u0>api`S#Q3(oB+# z(f&ol+_+6*iY}JGH<*-|z~D^PXO4Dp=dPS}_2a9J)akg}rsCCUUECw;oNS8I~p zIM;JJ_t!h++PK$E*Ezwqzu9dm#}{s3 z;*}^S3|KHF))`P|Jm#((-BXhZyfBcPLJS91rlCe>jMO~DnXFNdF`L4TGm&uKRm{M0 zB3xpKnK+_+-b6xHA=omcRYqM?IHqC}F5-=+Y9Jd{>n7bfi?|HAWGGXT=HlWrDj8D| zBvA#-wGkL{lWr#M-d-TkZYHk;p-b4uciHC~*&a&yvI7A6#iCCoMvyawdN+7T6S?pvybGR&w^R;vuxivZ_7=4yG0%9r&)}8n0^d zw-)usExobndsn69wRvuRa^mv4TD-LJ%Dgr0Tx#;SZM-J9t#M79X&kbRb6lKZrfP~&mifhXXIRifBiKiU9|07JXAgru!kY3q?n65{u58ka*0o}ZvI)6$ELCBKjOo};;~*nK z;|q(*kZ`wb!=+P`A5O&^CFIE(eir62w;7Dw(zAMz8?Gh}nl{i%px69;?|Z{Ah#^4t zz3&g;_qO~OhT{b?G?2;zQAV+3!Lc(%gvmZ~4MjV`KG=rw@bpS+rqcn?Ot2U zTuFHbA+@l{^bo0-i7rNv7>^IdJlvn6zdbLl;zRm{JMkYp8@7;MX-*M|gaYr3De_w? zs!L+Cr_!jJK8YqgB80%!9la3yH@3*skK1f&oDK}(ntdw7P|{A^ah!PRR4p8mqb8HF zGlGE@yBfCqRmSQXqS%zA&SoLLk7Dl89SLj`0N!Y#UZSrQ(nj|VnS!H&2HMwB?sX{c zxo_FRS563-F*h|Rh_Fzrrz&Pzcx$rJ*~Z9@md;s<=?W?rEK%s*>!;fpN>u_ic!D-4 zMXeFB5GK@i=U{eZK(oO^!EN;iv*;p&Ig!0ld!AsiF}euS9E;8tRCO z$xErJ2{-4_u{o1*n|*5fD~>h8C{6WWu3{vPe8Mw+rWq({ZE7mYi=oV+cSMeGdyb_s-CEy6z_sq zl-yaIj<}nlw(5*XTK5#1y@*SF9+Tur0Qizsd68m~vpQ%Yhio!*r)ffQr*yr>n`2BY znyAU4Gp$D(&0fF?PJ|Zq8_Vj~(l2*0dz27xTxA4py#>z*_TH-C@+Shg82;R>kZspo zFRN+Va_F7L*&v^cws1{@E}63B8>yELbc`OZt#b}kWViw8$I-18qOYss300I}qWW^F z30pSfWTB}EVb;ji20h&!wO2ytu6adl`A(bfGAbsolY3xd@HpgaGc$s&<-{eeMd~CW z5jGeEl{=}L&1`3D!E+s?{TC-VMNzB8PV!@wdpRphqeNn}()^;#Y$)(o>4Rc-o#nzg z+C@0E9KqcPCRDDC?znY%85Tl|m(HJLwUx}rS1b~xSJ{auk#ny@C!8^-D9hKe*?ZYF zP6-w(c9NK~r=JwYxDcQ(iib0(Rre|r0(P{8c~CDrZ!2QnTcz_t>kPQ)EI zF?h8?BwVLjqV$boiLjPUBkTJ51EZ$7q35hv_KXUrQ2UOb4Gq3?sKF71AAK zQm2D&1eRgGb1OSx*O5X4Pt3!Kybu6sWcM}XADa&u>DdfW;qvShlcw1 znpEcP*^c3iYll3DAg9`DrD4nSne8WwJym~bEgvT6-djN6QTO9nvN7I#Em7Gfa{O&zS+ zRNbKgVRh^vpL&S#Bgps)AR>qu+()4`3Lu6;NP@%$3-W@4Xd+QCyg?)exKq2DoaJ`w zu5OsS?as#Uob9#SbVL+Va2XI_lGGA|Oa??CVYLWE7=Thn3>FHALJDCv&y*nt%gw_3 z)Na>__!EQpLVbIAE?s?yDdWkDot110V7~BBSHt z%s2DstEbN&6*0R`_ozRu^kiY0tq#8~+{l@R5(vD=iZFg7q#}Fn-L9aYmCc~%%f_5Z z&y_SFyxd@J3=O+Pl5&N)fZ$2=5h&Mm+Jg_tHr${!dOhD=kLq!7tO5)T?3aLizl3~zpZ z5&ArPGBQTbjQ(sJv?wAOOY_D;BF^vSL5RoA+qi;3v-mqi$GM64)I}`u8m;;~@h}Wqcd4_4EDNJ8eK{NQ4`#C0olyq5d80~lL;`G~hf5)VK_HRxfpx+k z=jb$irayma{>H!8KZ2ypXD`Zk4%8(UFZr5tw(!jK?C+Uu^`hx7i`SVM>yu`;%vgNa zqYCs1xssi6zIy~NzWH>Zh{**HuN#NRU&lHI&zxE1HNnQ3_+YcXG0th(^O$h@>$Ghq z&5Fy7Nu|ZW$HtMaCc{#lB}0$TrFs0^JqDuhR5u{suWc57gkmpT=+tr%A;^_kS(h}M z`BBJ~SiN~aU{w1Rtfy@$P1Md-s#$m;W*XH((`L`w8Ae28Jhk5NxxQ4V5vU6;wHsP1 zP`jrh&k>y&Qqxc;Hr10js1f@<+w676c5juel<+|@kc>K)##Pvqu{alz^~?~(;p$Tc zNP=)-*rjtdI+)FY6783E_bztpWZoXTu5rD%=?V;9<>IpR&uvxG&F3qpyD(+!E^)m& zV{<4%hSIGMVQCs~hZNq_!s+Ccz~c72wX4nE%f+CXn(sx6{T-HH#SL#yM!ok73bsW> z4{rHuK-p@;Et8QWT7IrejaFrE8sm>jjnFk+YqRz%j%yn;#UnTd&K3<>D(%``cQ9X$ zppS{mlYOfE#Zk)4=-s{L)lofzA;Yk`DL9l`?VPVd$iH#1blUCLtR>S)by7Q05AG|u|A$Yq4}|42?+G3kD@}c;5Za>}oVo&*p{_lYOO9@CSxaDfgmpAbTL zHcb@E>#PxRPYIG^t2%MYxx@PUQ0no8EY7O$YED!QMN}EjR)D90;J0ruby3P`iW|(- zrK@J9RZ>bWX#*_t)pCQ=xzU+Rcyd`=cHcX?tvkGP{Um53f+Tzi> z>Wh@%)@#K^y8b{vtauOt0zn{=Ezi(jdO)CjOw0V#(|!IU-VILPhgNPdm-{Db7CMGj z#_u6*y^_(h0`Q-R1QJLf{6K98R3%-JR_Sgst}d|~xN|cs84`?MFYqm19jbL8j@W!f z8=?H1UlBDCPzgp1D1iXU#$aShF+&%GTgjih+U2SJe&2@QKzgWgp#**we%!K~71O!o zn!}lprt~lX`NIZirXYlsi@VgzRte0$S%^ICjL4iSw7om@{)v9`T^?Btr*C-1%^z%9 znyIV1o=|As6y!Wb#9rind)@=)zC|HDy;R8J8PWsGd&9yEyuW~hky##=8fv5xC-=v@ zyR*?xqpDa(1v6?Ln=pK-vFJ4#qq&hdhUpr5Y-&Yqy2)a)>rWol89jJ8ZaCmKr{>=f zFD228%&`7>D^=uAKsF?(Y87(3FD`SR7#mcE`^1Y#3;dd&aD@wrI(ABq(9!pye9%)4 zg^WIe2hCH;Y>Z%x=uy9x@vvrhrV7w+pR1(zA4nv|+a@m<%#)!(=q=}Q+k>3UfvNpvo@}0UZ;+G`{rw<+8L5pCq>QJp~d_E-k#*DAV!oK zswk_gBQC79Cxq{=)aAKxu}$n^igS!Fguv6Ya|2-F;l}ZDanN>D0zna8f4~J2e2Def zn;C`m->UjAIuU55EY1wR82zU)1^(49I{xJHARt19enPTkRl%8`PiA7p>st63=lT-h zPwj!wy~EaP1ahO+A;;ir^Y6vkpR%j66oe*{()5ePa-(DI7UBnEnwZntV)!X99`BXh z14b5}9N@Q;JKmYT$ic*m-AXZ3)VFCmF@mD+UseK}+o9H}R!+*ur2=DAQVTFhAo!!^ z1Own?$#7F(V92BjB!E2qJd_xH`6Mr~u@1698`lj08T;cv&NS;MD$UEej*ym6$?9tz zFQUx1b|W2{&09iaHWW%3DUr=i0sB`QG#t1QKR=n+6_fPC+XemQw)3r_5#)k}*{SP; z86CEA@LuOMs!ny=>8WrPE}U5u9&KOe-imIN;zH2Nm<`HqY=!eLI+@mIL}b9IcPe?N`D^#wOW~yn`+6*W-scuup9t zP{Vgof;t=?dz|n%%Lwq9Svumx)-aQl;_HfgSmfNf+=YVc-BVq@(Uf;V+N_&e9EsMa zuS;mKssw2p@aDNYs+xavf>=TOAD7YlAbjn_0tp}<%!ktdd51JZMnUH!UNxU&p^Z6? zg_CLZG+Nepw>5J-Bo~9UY|9I)a3#nnv9WXLhp4-H`)#}ucO*^CQmO4T_Z(R6t|zj& zP+-?vx$~IWF~b1UuB$~groX<4=k9@#*YLtbJd6A5mMg~8&d;WKPCZ!@%tLB=Yb4pO z+e0P#+PN{#D@!Wy%j-+DpBEhZrFD*D0(x2A^Bdet_GRlYuB8eVp$dAc&5wK_W zOLhGTKdgNaR2Id{Q&gk|;7?TE))j#Q!TyKm)xKp>@`rACe7U?6^VjIrO{${`u=|36 zHdt5htB%!q^4K%YRnDBIDjy{Yc(qGholXgkj_Dw`#mvDic^+ax=UMpV$NtKz3h%2~n)FlHbsw--5}Ma?*m$J1Ifl;*F8 z7=;!~x3uth1uu%xoEEn62-`Z&X-n$Ymo8~ZXIgXT|J(_il%kNK;f%}Y^#{G-1(xV=5pt~ z7nQ?ay)o8>jrFbs%=OzT2;_uRPD`kfYV8E+hlbK;< zbibF+IKnuyj$>HhSQ>nG3_-F@WWy}UViO~`5iP+4)+L-PF-)Dk)2EMXnwjcW)lKY{ znL&)UqPl0Wv(|36ULm)LKn^9=V%*4f^}(+iU)orHu&?i}~dF z>wQ8o{3qs}WF8`So2S)EY*$tceXV6rY@T}Zb{E}@)lJ+=sMTQ=eciQou3$(+l!D19 zYd0Lqjf}JeLuq4!6FX4)ON#s*!c)A+$>=>M(hzn2WmslBY(_T*@NM1>8$xgK#_bi$ zG#+WxF#XQ`cggF&Upn)9$9%XWOkyZV6XFerW0|xvbaj-;i4(!lv2^7Dzep4c~KEhUtWzn(@K}WL;w)P_LVA&jHa zf~Xo1f|lNLd9lxz)sZ<-lkgysHnzGTjPZ*QzR*|b3>h|evi<2pA`+_wV^t_X^o@!p zZ8xKJsBv&|w-j5kS{7N=CoDg!Q&yf3#5z*7WD?^wXpL7CB*d3WY%RE`6GrVbl8a$d zxCLIBH9(phU&*2U7dKNP*9MHvRZH@P=~8k6*5R5*=wC~2pFR5@zgrq->UlH15Hkk2 z`Y=1%dO7M=*rKFq#e#16t8(dReTfZRVW4-o|qBYCbixAb9@#$3g9Fb zzq64Bew_hKf^74~a?S&jFHH`mZV^*iwZgPfo7-ps9$?Y<8S+3=oldphGt$+sTJtw8SLK^-m2A%GChWZTCSu)jKsw0SL)-) zEQ3s2LD~d@N$~{u5(xx9R&0ne7Aw;E$7u?2c~4M5euEU#B{UY=r^lyZ`RgMqd2{=#(Pi1~TjNt9dtsPhaQL>o!orhu7(o z%{>qxO6bj@2Ho^b$lIv9(oc_x6&ZHM1df{)(`^9F3s8EkWNrkOoCq4LUrEo%2zy75 zuhoxAg)``-R2?jB`6#gA;hO3h`Sl{fL|@o&XQHq#!bN>yW?i4IZ{Rd}dBObf%hrLv zKB;|y7SXr4?<|8cy~teZ&QHL-ySC@(xpuhms3_v9m&7RBeIgw}XOqKAx*TSW>QmnNj*Bb=T&8L3Iiil*_aq=0Y&! zQ`p1zL)_#P48DlUsd~I$A?gb34Oi8uUD{IXbT^PmN>Vp-n;68B9Q-b&3@K-Gjf>9b zSn7i+4Q$uL1WK%HvtW&1XLd4_?>^{=6|k4D@Jx%UYqL4^H)9%wW(LT%$GG@IXzqp& zXPz07xVO3EZpJB$`u$TYyDKwqI<%|bC?~~s?J|cAeKD_obx7%zb3Yli*S78qA)7Tw zNLId^>ZlmNHIvGl;ZG53>`kK8FTNYr_B2aA)lu%mH47V+hmE5fa+*#s@tdXch4Xin zQjE&%$`NrXjW*<~jas_5ZA8825Fk!0*$N;_jm#%$oIP6gP-o}OpE(0pb=~vj*`zWU zch6s3>yV@%e$iC}vnaHy4HB4xj!!=b9@G~)vCt{}A1QXy# zi6Jm4Ok#vnW`&b5%wdf%VIF(&&wiJ$o%{9c=f{q{`Si|DnYqGaF(A~#AHsdd-^mm6>zED%BBD2jB~cdXe>^Km;qf4t&&Y&_@OghW@*zWy z);~X|4%GKkUovkMNNew{o~7{K(hKJ}(T}cLxB=VkeU;NMq6EXg3!Ar8Zat(+TrBaL z(sV7?v<-r>P0Yh4>!HzW9~JKNoOrk0u~7e>Rm)=y^em4+c`O?X@L_h{o`Bo{3Bn4L(JJH5cyhVQG+1oS~-K4Aok zK9YxtB;TOgk;O8_d`CLZqo#6j>E{Y5)oZuKI&VKf6jN5&pG`k`o z0vx$naRCXYDzI^k#J>h%ov7Q9UHRrkCdUNyn&DBuU=8fSXK-+va$ez6h^~bry~_Bb zHpGz=eCMNE$j7hSRP}K0S?^+190nvZj4QXpC3q#c zq}ZhdM!%<{Ii9mquDa02Il`2zausaPJ5g7R+)Be{EGl@Ne?HDON$eL3b=wU+^SZ)! zou`6q4opP3nL(I6h9LRuV{haNkEEBVpbnZ`uL@T4N zZ9a9l`??VpS8=$MjMq-iN(&-_!g=Wy?aPk4=4@|_bTC55V?V{9ippep|p#G9m|F_2;-QpDpUGtT6xZ_h;7O7 z3U?vr(@>^RvyaQ4TQgf>*)DmUVmGY7y0kiYM^ezjLWBfx3ySTOL=l7p_2q;KQ_DEOzJFiw*!%B2T`tVQW>qi znHu83DMFm=x+eN$*76%l9R@&G6$YF{o-#0T1jn-}yE-JCyxq!rH+BL@j+X{hG`(?&3i0}!OM@nR>T38T;ZrxK&mT9{-oVv@vEL@uMT@!? zeByi*tg^S$flxmtE>uvJH^`32sf5=zB7a_Gxff=B7d*L8B$4K6wzrVk1h&5js{FW* zof`2-!3Zl3LM;fQ^1EfIb7wf~nlNx*l?JFVHCxU5ER}kP-%_1AaExo4&RastJubUS z%g3BDyGy&d%n;ol1ut$+xxIe~XHZIFPkXX2s_sQ|b;Ig&l=Yx1)Et_^9Keh|CmYS< z<%Xd%Pl@p$)6>z%c!O_Qqun_)&%Hb)yWOeK?A5Js#AY_ZP|J8Rj5Cs%nYz^t;-Fzf zLolbG9eU@lzkgo*UVZ!S=Z;OY4WmaP*E1U1QhPmJUD~BKg34gMV@So=D)Whzo41@I zOIDi1WMoR*)~B*(1nel72~KRFQQEnEt->)@#U~q=MxvrYbN49*cH~Tv&YVmk60T-b z_3I60g#Z_>Xb|k0?X_VNt<vM{(5r={d$mS|4t$M@g5UoyyB>YH+ z^@eVRl6;1A@alLYS|zcq4>sk(#|@6^i_bWykSJWF5yLz)M zOx}YJ(3Oo5LE*@#3XcNe+jS!+;Iq0-%$uD~WJ(+_Uam{F<2Ia6)FuH6WC92v?g_eU zB*oJOLkLtROW~K9n&rOWOj~O@edg^0m;>SCU1S@4o9+h7k5C;j(+C zgmuHT)@^R;a_(EXoRV98!RT*DF;?@fxZf`5MUQ)w2dIi+-UNK7l*CwBVqHTp#%S5R znMUc<^#HPtKF-!N$Z>J!613$(q}i7JbE_*bMRegl-YZmqNd%0>f!oQuyt<`!yF?5S zp%%WF38oTwS{XVOM3qRxwq}S9@?&-ieM;hNJjhE!nS<Tw?|V5Fxq8Q)TYs4inb5wC8*hkG@l~#nni( zgZU0Gg1l{Op4W#l)n;|>$qtNLofzI-Twq}gftNHgWe{Qz=@u=>;8tMbNTwKeM@M4r zbYg~BR3nA;K8B&%`nCOn{a%V|+c_R_5zZvb0CNI;H9x=rs9gu)krIf6$d`AZ{U`~t zWM+{{O~eBmQe{%PnTKr_r*S1#jYgQM%chKNKq{x%y3VWE805yMGqw~`Q;%E|llw<% z1_^iHrhbC&j0(JNCN>__V=&35ViG@}xbZo(XhZ!F68u5}`YtkIQBqz6DN^TIltn+G zwPE-mLGY6wF4}@7R%b*{B|T6HfW@iNF7DyC6NTmq6O8oD3SI-oZe#60WLji8)_@d7IHF1JKC&Us-B!Wc|BD$8cmqX0N z@^-Q%RWn-Gt0BgZp`D7yC}{77Kr-i-oLoP$F5lFKXUPgd0JKJLcfNxoIegDls)6B| zXIt*87?Z1(t!hkZpRua4I8^mu|3Bx9~o^#!LOWoHDg-);4;cnuRvX+C%m$}Z+( z4PLRWt70(Ebrh#^gbdm3zNm33ch|^nL|u%TLFri+S1w42a90QMB;!J7AA`dJw(~_@ zpB?&5UQxs)2HM|bL-!v=7JGs2&gL_q)V3lX_@Jxlyeto zB_b-@2*!d;++5f(guK7N$ofs8HZ{;B;bKI@g zj$HJ<&J-^eV&M`pV|pXXq+uF+FEk*;>@B)kD_=NUt?zVRYlqQ2nK@D+Bdjx#h(Erm ze*`qXJU68)gwb1G+a&dfpHxW9bX8o5@ z6Ka(d2vGMu$DLksrsP}OnvzHa*w}j9;h(Wq)a-Xn>q8za$;n07ev6`4GUpG~zlH4OJ_DNNEgeQr!C`u!>;?z79t zpO8S1bw;im<~Ky{RvK93IL=`%4ZR;5TS3k)$)teW=-{Jw>}qK-M^m-id8rygs2V(Z z^ADt2;)n$~ha%=K;BMWzbF#a9iWum=(e)RLjeBjY4a_&NX7zb1^XP~G#o?6>x5IF* zLh~sLd@ed??Za2RuG_X`KJBf@ctrr=s$@o+AyAye6z$43+Vfy-FhOX2Qr7VnZ<8t< z7xya9Zb00-J$BM^N9Z6q2gJ-76xTkY6ot^K=L`wFjCwGdLSiPHSQg!Cmy=mjw1Y+q zpyIMK+Cc=6kB}gcYZ+68TY6Sp#?H9BNs%<`2@;_!jNO;|W*mx3PtVaGRLwYSwmIE*ELi3y&}{7IpJSJX^kTJu06`-;OSQ}wrXZ2y;zn}4@*NMd?IH%C zN`0%lQ)jP!vgvJZyc|1$p06}O#VK9Eo)uWQ}E9@ z{kbo=5J@vRvtbz9&;$82`))28pR%pZ5mRYavk{CZ?ccd~g+Y4>hjbbyO>yqN!8vaU zXty+;IwjLVn~ADuB1hf_#wN<*w5Yy4l~I7Z6Uoomg{Y63$C}n%`a7U+CwGT}?Y#ym z0!E*x2@f7WDJ#;i2B8mDtpTdaoPnb&CMAi>MWGr!Qe4FMMmS;!V1@L@Pnbw@2_o8O zCVOF3^GUfjBSmaPvC)WCOFOzKO>W~Vt9ES68I167o0yVeR9|}=Ld)aN&i27kzWpHOn|)1M*kyuh2W<@D?0TH_>74qrXk?!K9aEQ`SoeVldUt*5D1 zOa+*r?swf;mPC;kn43RMEElYJxmUTBE387Csi}@7W@sgBRoVqTo;sX(X5G|O)Z=iJ zUx*}-Pr9Hz-;Bv5QwheSJG6?&?VetXGq;qXBPXpvypp{ioaJ)xd9 zF8!Qe0h4Q{vbGe_j?9FhS9Ca;Jd`D;tID_%Dj>~E>ZX{#4cvndt;LcIq=6YS5S4mH zRI@BX)U-6SY_KNV0SDIW6y0({C!?{{&~Dk5rnJENynX!ZuDtp0zPt6@Ni2Nz%b=EN zfIe|f;!(mO%-rr7P_NrUqqybNr6yIyAAyP4Sbn4?bb{r`Rr3mw>=9OX0$`FcVv!`0 z3GoI!X}eh57k%0zQenbscuXnlG<|?Z*|WUVA+sYV-xZBdOo$H9k7_|yEFomMzX~Rz zAopXfe2A{!)n$umJv`yuYgr;|vNMGne30F^b3^MuO=+g!u$qsXG;UW3;(Nj>&GSoJ z%)dC6(8Q7oa4p%aYq3GpOGuSCo(*W&ODb#3rZMeI&LRh7WN>!w4v3c@D~U4cqfOw) zd&}E~(-B)C&oO<<9@R0z8AFceglhZTyEoP(bUyWm7YyH5&{rcgv?Eb!(HYxN^{10L zA%&Qjz0AXG*4URi9&A)91f0*rrL6`xIx4PrR2jKctkC5bxsx|DD7)TH54LAW=L$iS z(6NxKGMS2ssX#*EIV1PiS6X6Q^Q#s?5t4#N@T$D zl9kY$p*NGXG`BM@&Xrva7nMr7cP>XPiyXU+uH{HlQgck?T8S-(cL?#B=amj;kGx47 z$CZky_eQ;0agloMvnNX`202v`?TyE0NR?_P{!4JI zbx|5I3^5&f>&bIMHH%DBI;2zOFr8TCCli$;2r%sJ=FGpH_redlxeyNpkI_KBA@d#5V*WXvA-6Bo(_g#DXy|hxW%gcexb>L;k zaoj2c)pKybmsM}Fey1Aca5ws>#XJDYx`JT>SG>GAj*6TZwy%wpkn~;{(QV8Z^ z&RKXvR!3#_vkdD3gj;Ty?{-^$CjAlN)lMrR>r-L#3ir`-wNtD&sVU31UOwIH<|BqZ zOkgAu4~_0U>5P3fldwA3Y4sR^A8k6e;q|_`y(9w9u&5Ww$f<}@ym*?2PB#+Wjc7)m zi?52H&^H$gcLrZ(cI>J${PamqE=4Sc2T`dZ>p8V;J-&&h4SAe{?+GVJ5T&K2$8t|3 z1>I3Ef?wWPP{g z-uN@|88BHbsV-z2+_-2Z=OyfQZyNF3QA=HeJ%v-*)q{%*NLic6))irEVm8pNSZj1M zohD>&`k`%*I;@0FR+AVTU{M6|Xd_h;)ks4o()m5Y+MCDB=bK4%3V((*E zwdjn2mMt5a>Q~`j-H_*}uq)46Y|aVg&%cctW4_~N`?YcJxSJF43^)0W;)wQqm{E!mc0NJxt7B&Bsw!B+w{kFE(U6KVGGHIe?28EQ&Qb2-K z{^d=`ChC|}{KzKT;Rd40*w`VG3fkLVt+eJOk_kgZh)iN+1WE`5K!}6_2?aC+GMKW3 zjI$YIF^thu=&7Lu|AZ6c>x}##HouamVyD?t#DaIKV5zAD?5WJD_bPvpQ_N8Cr$<(4 zbX4$AzVfE6BSNR}K{={!sqIl;1yAKv)Pi?6DsEKRf_#da6*(%N7l{PssksE;f^#69 zNGEjQv}d_8^{w6TMSnr!{v) z0b2p2{!XM53Z7D@>_I*%{-sYc3E-*RrBB>~dk{|{1nWweAfE!K!Be#ikKIflor<3_ z3Fazwk{*(#6*nq)ikgs2Ae*HX_)zaEZb3dGr%_XNZyYLW3Yy6dO3GBxQ`J*qr*Q<_ zsi{J*A_>JRY@{|tCo&1qRPi93)Q6b_)n6$g!j(KoCn5>5L#b1urzGYtbtI3Su8J1U>bxs^LAY*gH-ik!+7a8&fAP70hVc@R#@ znksk_9Yn72Q_!i{f^s066*g4Rf_Ks%(5aP82quM10aL+KLZ-I1*NboL`;Ad)v0F-N zP{}4jk`pK_Y>ADqW-^sFAe|HRAesl{5;U$Nv{{ML1B9qvm)+jS+Ll literal 0 HcmV?d00001 diff --git a/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/submission.yaml new file mode 100644 index 0000000..94ff973 --- /dev/null +++ b/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha0_opc3-jacs/submission.yaml @@ -0,0 +1,97 @@ +# REQUIRED: unique, kebab-case identifier for this submission +submission_id: 2026_08_05_openff-3.0.0-alpha0_opc3_jacs + +# REQUIRED: short descriptive title +title: OpenFE RBFE - jacs_set (8 systems) - 2026_08_05_openff-3.0.0-alpha0_opc3_jacs + +# REQUIRED: short descriptive summary (1-2 sentences) +summary: | + This submission describes the RBFE benchmark covering the jacs_set benchmark set (bace, cdk2, jnk1, + mcl1, p38, ptp1b, thrombin, tyk2) prepared with opc3.offxml/openff-3.0.0-alpha0 for proteins and + solvents, and openff-3.0.0-alpha0 with nagl_openff-gnn-am1bcc-1.0.0.pt for ligands, solutes, and + cofactors. The network contains 566 edges across 194 unique ligands. Results are derived from + archived Alchemiscale workflow data. For scripts to generate this network: + github.com/openforcefield/alchemical-benchmark- + resources/submissions/2026_07_23_openff-3.0.0-alpha0_opc3/alchemiscale_submission.ipynb + +# REQUIRED: list of submission tags +tags: [rbfe, opc3.offxml, openff-3.0.0-alpha0, bace, cdk2, jacs_set, jnk1, mcl1, p38, ptp1b, thrombin, tyk2, nagl_openff-gnn-am1bcc-1.0.0.pt, benchmark, openfe] + +# REQUIRED: list of contributing authors (name, affiliation; ORCID optional) +authors: + - name: Jennifer A. Clark + +# REQUIRED: publication/submission date (ISO 8601) +date: 2026-08-05 +openfe_version: "1.8.0" +openmm_version: "8.2.0" +openff_toolkit_version: "0.18" +mapper: "KartografAtomMapper 1.2.0 (LSA)" +forcefield: ["opc3.offxml", "openff-3.0.0-alpha0"] +small_molecule_forcefield: "openff-3.0.0-alpha0" +partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + +## BenchmarkData Provenance (from openfe-benchmarks planning script) with associated network key +benchmark_data: + source_repository: https://github.com/OpenFreeEnergy/openfe-benchmarks + "jacs_set": + "bace": AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 + "cdk2": AlchemicalNetwork-ea875d9e2896b0e337a17bf950c722ba + "jnk1": AlchemicalNetwork-7420dd6f7be012084483a3d57faa2350 + "mcl1": AlchemicalNetwork-21aba16db838ca5833ad036c37ee50d2 + "p38": AlchemicalNetwork-ff43514f04705b71bcb834c34c8e51b0 + "ptp1b": AlchemicalNetwork-c7614ad07bf6ffffd3369475e628e20e + "thrombin": AlchemicalNetwork-febece7a6c1eb4f964a57f994934a31a + "tyk2": AlchemicalNetwork-ea6d43b749172c8d7df19a66bec9838a + + +# REQUIRED: results file +results: computational_results.json.bz2 + +# REQUIRED: long-term archive pointer (at least doi or url) +archive: + doi: 10.5281/zenodo.21810556 + archive_provider: zenodo + +# REQUIRED: license for the submission +license: CC-BY-4.0 + +# RECOMMENDED / OPTIONAL metadata for protocol settings +protocol_settings: + - protocol: "HybridTopProtocol" + protocol_library: "pontibus" + timestep: "4.0 fs" + temperature: "298.15 K" + pressure: "1 bar" + forcefields: ["opc3.offxml", "openff-3.0.0-alpha0"] + small_molecule_forcefield: "openff-3.0.0-alpha0" + partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + equilibration_time: "1.0 ns" + production_time: "5.0 ns" + vacuum_equilibration_time: + vacuum_production_time: + solvent_equilibration_time: + solvent_production_time: + lambda_functions: "default" + lambda_windows: "11" + lambda_schedule: "" + notes: | + Applies to 283 edges: + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13c, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13f, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13g, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13i, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13o, solvent={'O'}, cofactors=none, protein={'unknown'} + - etc. + - protocol: "HybridTopProtocol" + notes: | + Detailed protocol settings differ: + - solvation_settings.solvent_padding: 1 -> 1.2 + Applies to 283 edges: + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13c, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13f, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13g, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13i, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-0482bbeceac4470dd4c29afeadfa5825 jacs_set-bace: ligand_start=CAT-13a, ligand_final=CAT-13o, solvent={'O'}, cofactors=none, protein=none + - etc. + diff --git a/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/computational_results.json.bz2 b/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/computational_results.json.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..e383f63df0568388fcc0b4125f4c34a8d84e6eee GIT binary patch literal 82633 zcmV)XK&`(*T4*^jL0KkKS;1Sgm1PZ_Z|N3E)o8jZzYQeQi zZ-4**000000000000000BM$&+>45jPkN^b$2><{900IZPi3LKHP)br10}ap%Fz1Sn@ys0000GCQyKt zc4Ah>dUe9vRb`Y2S$nWmP^H?j8Uno9fzwvfRN02c?Ws@_T{NjyV^?6sA=}=w)TSUM zb*Mc6AP1&}DuG1+&>oEocM=n`gmiQY6wm;mQ>N{qEor9HHrA@x>BtThRgJBNHfvVe z($=K3CaPzx=e^BdvMXyomAvtH3+>MAvtoq|VGY^9WKv^{gSHCmWx z+Sy&^gLv;rXw9-{V=lPqD`uLtlUmx>z2~ZWO{~^gmelU&X4pzmHLOzr(`rDw*En9; z6lt{(yR^Gus?d^_Z1-;1)wY{iZEUt;Dw{@$OoEYgr{y zi)%)!8J_ob;yUR%&26e1Tedq@RGOnRYfn2|*tJ_mvla_(njJL_W?N>(&D>^ChFOF* zZ8b_wuTHLnUN2`JioguX9-vk=t5uaHOK)boDWh#zwxVkHVCz~-T852l*v`^M&01#7 z4{2f67FE_NsFlL4Xw_9~Y|Bo%mlVi=L7Qq3n`*78meFM~vwLHuUK^dYw$`y}mbF_M zELD{@+S;j}_H)|Jn^v-B%F=9GY}U%nl7h}}dq=fq%_~_=P*P^JOS`J$6t39ozYt!-kptB!-*9`@FjD>kazHtxk-*=B9Fm|Aa4rCn-fZM0PF-L<=# zOtDFJv6`l~+cwrcdD-o?wX0zxHmhpeZCX~e#@evi-JOl1D%Qo4x3?XtTGnl?Hfm1r z?@{e-+0jQV+O6)>mewqdimG94C2ek+>us{N*LG&sHg9u|+gUc%nVUyD-My?TY*nIS zo}I-e&8Al%)U- z000008mH(nB`Fk$(9raNG6N6>j5R$8Gy-EmF*Id000E(sO$Mp>K$N5@KmY&$001QQ zQYM5_pfqU60AvjVKmiIu2_l#iRX;RIsp@)~Y5Jy*Q^aZyCGvtfU1g+Rv3g;C4}1{G zG^|R@ULOSyLMK_LP~=clKTr4nj8H@S;RR_F{gna#%oJQe6+?iEGKz{GiTK}nFpDvv z$;nCsGZ0LGX&T4?$xM?VGRZP28e2Z!f8qDc{5#HXHfy_bP$^SbP)NJN>mCT^f2Pev z$S(5#(lda?!Cb@CUSh_jM(xq6xrwDBkb}EDUsS!xxu_H>Y8d2Vu3big?;;`6?>mb|0 zRkv!6sh9O31GNsoYD&>AfPlk`a;!RcvsPMoP_WKjGcq#;)K+h4UKT1<##TtHT2+}C zf?$}&T-46a9r$^^b)IAR0E$0w5l8p{iZCX&xAxj0n2QmHQfN#eLMD?GS~6LLltgJL zu!SUn5RA#AQKnRkv7mx6qeT&lP{{!_m}IE21q5jeM9d*9l7%564U)iY!itG3B@vlY z39=+;(LqHKCTI~x$S{LMVKP!g8W7Zl8Wf6*n8AvI3lXG-nj=Lr3Pel>B@!`=L5zlo zB+&+$ibym`v67i+NKA;B##t6E76gRJQbZVxfigCd#)>HsNv4RRlF?D1goc7i86#;6 z1w{iiS%n1**ur9&qZI{=5=pXSBqC!elQR*du@Yj$QfLx3kdnlk8!1VQK$|F(8WSO4 zkgA7)+980kN5bG}LM$N+d=a3pCM5P-;wSLlH?Z!~sa8V3ds!12zmMQ$r$= zm?$E|pqL_pqca&G#wf-p$rxmij5ISCEKwv_qKr{OQfUb&%qXPEh_QshjYx=vB$@>b z88(QCFjgciQfR_yO%VxViXjpekQ4>6j99WJ zN(^X-Nv2UOMHWDo6bKrMW|9L+VvQLok%+~L49yT@83>saiBz!S zh+{E{MA;0+VhGWL5>ccyiAEr%CIX5uL_tX*f)a{MR0Ji6n2|w}G+8l8f)XZT$dN>m zsM85BT1;rh0;0x^V-aQ~1!6H0kffMQDHAA)OeV09L}L*FL?*-mjWR+@8JMCnYzUD> z0#Zv23MnO}2?|(|R@PaNGM2SXYNA^kX;w_Buw|B16BMbXl9*Yr#ga-Wkv0laq{yMP zkWm{+hE}BuS*@9)6w#?d%!xKo2qtV1F#}OWiX%u$Y?#Y6CL)tWiIO%+0H7i;kO>+i zXp)lHw6KzmDMrDJCc%>!hMAU1WsGE?2_(Z4B3U$JY*8s1GzFOw09d4=lCXqUNXZgu zA`E0LX2_{BS(!AOKw~pf5mJn*CS*dAnL$KGREjn-5wdMCN(&e?VU%F8m~4VnMhLNi zDG1PDkckkqk)Wi~gp`<~C=3`hnnMN*nh7MLEQwNNN&^NlhzPNWjAAlEV+Kr6XoLu| z7AZDF$wWmAgp37@p^Xp`L_}gBuuvupnIMqSj6r0Qq=?37Xpq?m#tD=`Mkxr22&f3z zNWe-)1j$n%(PAXBP)QL5B#8l-7=p1T(Nb85k^r(YlRzeAn>HvC3N(u?B@#t~D8U*u z!zLt*!VDD}OpsW~0#T!57@3fiiyD&&No0d2jRh4H7%^nV*@{Lp2qH89fsmvDN;XR- zWNJ)^%?Kug7AYu_5}}nTv=NdtR7)aCk`a_y0ZSC55p+w3{1c_EkH3pDM5JfTu zqR9zqK*psg#ta%UNs@#%gftOMAT%OuCSe$`7>YtPRDpq#2ErOamH`MfWT+zsnHo&U zG!%v~Q80)yStv~=f{`&uXr&^Of(Y1&4T1uL6a)bnz(pk?VKX#FNX8;f5NRV!h{iBdU-TBjC=g+UG7<@-8$p(lF-8PQ5hD2@%lVi?4FMQmFn(>Qfr*t6 zNPrOvK^#f4QzWQa21dyxq(Fp_Oe7?MWDtxhBGOSfLr}0`M41Y*vonD|5rr-^`s4a9 z`JYws`TZ>V*|pJ%_|HPy}%5gLB$g5>3=@@#%ozfa zBhXY!B(R#?Hpih2aYeB(=$uRtN2>LkJ8hW_m|#qF8NLMD7TXoSUh&JQ&ny>y{Hd#p zEyEInWmOm#mB+M@FC?IP=rejUc2rcAVYa>o^*s*in)kKsF1_&<J= zdsfms&v3*52?0PsaRP=nhx3p#RaSv0Y@!2(mjuZGA&cDL1Ka`->V?xK*40s}FR`Cg z7)?|}DP*NzO|?!6OonTyMWz$y$8;V9u8YCRoDLxZIlYleJ}D=0r&b%bt$Y zpG4@&dIS;{O;j!bI61-9fZzadU-~G3AK(5B7x*Owg=S${n9+u2WLRKkW?^ArMTMD| z*(8OTm|>7vnT2L!S&?By7FghBC54t)#fDX8W)>A@W>H~8V9+^+4q-MmS&?QLg=S(_ zW@bfzQI2M1W0{3!VPR%wW?@DSVO5!iW-$ghV}@d8MUEMnnBkE`;fiyd=Q+m4aB?Rq z<<4`6h>664NhFd%1d>S*NGJq|BoYY)BuXfg7aYSfENHN^49v>MGaSltImG1TMC49q zE?neCIma~?W0{$mn9*ZliLgLT1N}i1V892UKoMXO{J{W4lms2WmsNj(8pWiOm_(Y55*4Ex6;-zG|65E9NRt>LBLhG{qd@|RCS`^qkOEL70796A(J_$4 zQ59gcpi(Lns2L_1f)TbNs^eCiU^Bn#-L3}u}F!dMY0kMkY-sl7BNs`C6KaGl9Z$h5kJ%f zQU9z0-D3Tgv zfJ~A|*@6i%NRcIiVFqPUh}4+S$Ow&?RF)|=U`R#@Ls1DNK_&=_4AQX(Aekg&u&Egu zOqqs)j7bt>LO^7p6vQ)0nGqsG3>e0vCMc2_X%iZV#9*lrC`t{AO|hd9QDn(vEJlb~ zr70;aV`&P>iVZ|!ERmyQWPpeyD8`Lsurox3(2D;p8BD5%7gf?^q=G|`v?6arYI z0kV`r$b@7-Sb}JgB2gwQGeUzgTGT-lWU;c5ilbn~TE>%Y8$qckL1+q8T2T!k0xN(b zjsl=5il&7@K$LVMi=b2mAy6Om|3L*ARRllH6kJ6XR0af5#8Gh+Sycoe6>t!MU zAc5La%>r{({E2&dU`0VRl}L3 zdm#iUFs1jloniD0|yTI#l1M}L<+9l{#hSq7N z5=n%`OQ7>+?8j}oblSbt(!%BB|#O{ikDsAjA)ox}QG0fX2qzpwVFH#ax*P!INYP0GuX}nfy z7IQUJG-H{yt7?VrRzsMj6*n#GlJcl2Ph^&qb3(-PUg=`7NLt&eO#_O^d4W}ENN!cb zM_vks^79@AYh0O9N0hA4aaJVRW(btZpsh-%^7K{i)#fjw`{Vl$MK;;_BjQb!yw9{FBPo$$5ck(Gag-;k(DS&Zf-0iL#)D) ztwV9SZyBcYWL7~(?Z2k#yTeN!yeVDUH*O)AwQY!nJI8Nf!g5=*h+|Bc>uYNZWL(3h zjJT=->|xTCX6?f1JlcA2ywqb4eyyjWyjq)4=IG3_uW14lIWED|bQ{aGw)ZY1f>QTUI?~M1GAyb&D|NcLc7v!6;R%H9+@mRCCbet(cS)paCal?`iVAgR z@g%X*ghP3D<+HM}<0h6hf`g!hrj6XnRY((=PTP%L;ChTs)IU--o3_FcCwX`#X_~cy zs^BRkjh1Q8^-8NMwj=Sa7Xr|xV~?^RY=4DmnK?jM!wGh2@a$N&PRwflYbj>=Fkh&4X9_C855w=xB z8d3|C8Hk$<%N?1L(ZpUMtL(P#F0#~V1qy^GRRUX?Rl?-Z`!G_p)T%IXrE;NJdoJkK zAhOaUYUX8^wU&%_1FJi`u8y6St)`#M*;jfc<`)P+wvWL14a-5RM2@7R7>T4m?i>XQ}H35>EWO588X$nXgEW;w9C_~S15J%py zPG$jb14KLbT0^`sY1}Xca*X%|Dk5jVHIWvC1LI|U00Qldq$}^PhCzf19~v!CaC{9~ zqdxdGCf;Ei1FmS!8LMj>x!xR;fNOf|t^=Ab<1TGEzH>N6WsX|7HlvzR&UJ>6y6D2? zm}X?Vbl~$gY)mrQg&EsMraK={Q6Nvu0TB6-@rbAc3<50IFt`?SN~1E&(BNjArniP` zYUZa@O}(a_#wureGAYm*-i(f$2($2X6gYlHB9aOK-^>(&A%HGOPsTR7#5JMKMu?)5 zB5cgj8EQ;3L!(mYogq0UrOC@LxCo;C!S{e3@cIY6;0L@PrE&OK=i~gRxwkzAW$~O{ zZ73DwlHNLQS``GC!`#~#4Ld(kMo1dcVW8emu-4jw0Hw;>+)cgJq-(Kio)s%&!eqLo zEpCeob%`OkT3PnSGd6-ZCg`N(wP_hj{-u{pwC>eet)ZsejfWuEnZynpt2T7QBpa?> znp(!Rkd!9x*DfZVBZ{kQYhy`KS&wb&1haBw>N4?KCZg3+VS;)*oPCc zh^cAYmjk=PotIYu1R=X^iu(R$7B=ai_VvxhxmQjG>?@|UXuP{$L|ubPZ9lR}lpfx> zcCSrH>XZrWN(bWWXk&&KMuCaP&Qb7<~`YH2kdLgF)Gl*SpR zm2Sy1D$mv_z^X>HM~qv@ z_O$IsS{CM^a-O}7z>v(tP#~4mbb{8YUa6}s(8X{)u+)rCl%a-(Vyq)Jt1(lthaSX* z%mI{jVKu1kCh&ta-MiD4^u453Qj&dbNM6{%Vp^Ks6^+(X5)=%*cI$I?#pNTmNVZj0 z$wE>%#3Zv7VT8EQ!dd$4i1$WT?lE~`3(>6MSett`1)?U1dlTDsC|G+X*jaNa2?h(x z8DZsCMTJyXxKd78Sy>s%GQwmg9NfD!2qr+%WL$cj)G&*RrYo_P2n1v!0eJ6zs@xK8 zY>n)qs6y^MVB&^Y*{reiYP2~Z)!D_9!u7wimbg`ny`rB zi!*5nO5KQU&5L2Yh9NR5$4n3l*IV-4j?mGuAxBTyT9aXHcuo_6(=wCH!m^%5 z?MXz6pnynQQx($|o#pG$>pmv-UeHuwQkDwY3?@8VSk~+qYf!kA(`OZxRg&*_OLwLg zY=%*TB(!p6VV^Ta3==Z=xk(F|_2}N+sFF!`+e2>aE}S^DZqrziRbOG0EMpl1mh|Rr zvAZZ+q@z?~qolo|SP^!U6!rzK66jMF$Y(;Ah7FQh+L^Y_5=)bm&`nMlyq0(){Rh3_ z;J;K=hIFS|Hz~Es&bE(c4SNj~${LSzO9h+T!+e2AuYiJoxCU@)2&G}$co5OG$xxQ%~M>cXu|jgQ!e_+&P$ulKUx>xel`^d+PwnyA0Rt}sR~0;z(Y7&jdP(8uadoJ%_tx3o`nl%L@+$|fm0o}-4j-@pv&h(ilP;RA9XCcVy z>K|b_mknZvT-Z1UVocLr83ZbqT3WNE(cV?g2JPhNWL^!Q_ByRpcE=8tZxkkex}~CT2TO39<$5PUH_GAT_M&q&dttWRFw1)u?-vGEv>jxzu|vvTrdB*(C?JaBp~X zSf`MVTk{UJ?>2_z$qq(&igGo14oU2D&h#3c!yL}9VK+Lt%<3`%-UTCDwLW>72=*q| z-$SGlZ5=34NAHD{QtD9@L1^E5%_j>Zk*Ex}6+%*S9vjWh7gYCZ{?qr;)X%=$jcC*G zWE1xiKpICb^y&_yQF&*vM&R~ONo(18<~>I3JXUv5(k8Efw2XDt_soe%VfZuiKLZaW z$vf9IxDMkrhq147*fo}J*H|o8AsQcLuekQ9GF5ywFQ^?2Rvweu*Cq4~SETnp~>p4b6Or*fowdc8M5sJe$#fUm%|i$ zYwI9Z6i>wMYX?$44%}u(_7u?CKn(>E8fCQ&jI{oR#7>YI`z5+RBlTz~Y(Qbch|&=p zZq>C%DKf7^*-VfT`;8HLsNn$(M2F%W`U!z%=;xpE-D0p z#_CLYNa^08q`LTN8LYXsoe|A^%Of_feW`JT5y?e-lc%PL9TP7icxe4Cv0&=XK~&o` zo~YN_ZJ}gY0TEM+`KQ>8nO5TAYi=<|<{HRUxE#qG0i713T6B#ektIKpPf<|rK~dC; z5OUaL4ylt(iq*SU#7`o7nd`J>4>6k31o1FG` zX)aJ4MxNUF)@+C)N8#OJ&CzY;0jUMbiK$vmLx~MPA`WbU7+qzCM(qOVY58ouJ1N%g zaTs7RY8O?{Yv>tAM(eY2015if9>pnriDO%(Sqp1OgbT{(D-ICf#aSVzVLB(ZiG!h9 zW_L@(RHy|VB2863)!M#-5r^#McXUc1VG!*zcU7r#hXY`$_>j$?qfK*Kn?cQ`G~dSK zOl>Sk2z1*h;wNY;TnJ(fYitwtOru$Jdks~qd9#paHoTTJwj zaCK{I<_Wrd3ly()fk#utSXPma+tLa8MX#|-w}Yq@?N?fJ1p8WW8BpCfK1aFNeGaJl z11n0E%PbT3XJu+tyhiU0%F>OmCIm)jN8!xz16RmQO9#3i%v^79$m>Y`>AEM? zyGfl}MSSx(ZDL<8p*Dt|Z=Q=v-%yOoy)NUyFzQX?xFieg53aAcy?YzF2HYJ{-xfr= zdCHFsL0n3mj>WR*@vdtIpxzJu{skAG0z31~`@Ht%@!rE(oa4^X6kXt7n1}z8kMM;L zwU875e24D}djf2f+&KqOynxz^B;LL^XO(&md9G+_vU&Af8O zVk$KTBNj-pjg5#5SlaWKHZF4Dm4iMxXwqzySnr&-;^}n3Mu@j=VMQbu8GiGLAR9%E zGD5$wxQLHxxHN1LX)u!_;@Qq)392knST-oKWY!H8hz4mRCeezojl~hMXrojmv7n<= zRxDAi?YN9uBD7j8T0o~cZZ^_ZD8x~?)vh#Z2{Ei%yIf?|76V0%Mv63&ZI7+R6l+G< z*u-i|HbT=P+GgFZ++8aaNnpm;>utuM#YKqGbmJ6MRLw@%&~3QYaGC>HuwXQ3)Fl}W z8Zu*OO-8a9O2(5$!~*%tlR=`3CB3-XiVH>eoT7-RDKuEI7BMEpArV1XG-;UC>zvq& z6_Uw`B#lLn;l&*>!ABKcu9R`ODKQ~vg7wZ(5gG_F7v6A_6&5WP+~*{tCM3}n`OZO5 zZ6!v@qAdo+dCKLUa-Vv-&>DjkAZjrbcI3!dBF4wgb2IAXV+ik+%!L+`gJ-^6%!a_T zu2so|iA^z@6BC@S4TPwQ{yE5_rxzQyNi<2)an5Ov*D}T;Btkdda|Cv-Ok<8NyXNb@ zT*I8?W(~&%5sM3-y=$UvNMtk`hf+O3gcOI!41oH~1fZ|9nv>XfP@JE%r<1ui93<4O zEhkxy@0LJnP}SUOO+k>*rCDGZ9omg%8SWq(jlxiF2Q^_qk~9Ehw1s&i)N1#b2BWKU z-?&`Bq2UHbL*3j4;57mKE#q#*MP4@&S8BM`8rV#-FFtGJ?hd3q%ym~?W{G@_#Q~_) zK3!e&?X6zgl{F!|a^!bA=)^so<^f$xkkd~j)LOwQs_%GeT3QcmifLVSj-aaKnLgQ3 z!pX}aIxgVr&vbS5kDAJ)d7IZK((LRKEFR+w?-_JVPI5YRHel9|elHjW!Z*S&HsQ51R{WS&W zBxk%ES%lljAksAj5l}fp~rq@O)~Zd zUUl{N)K<@QjctX4$^(_yr`NE)DNgJ6a&$4RZ|V(z!$`>0`ISL<(FMv@jh z;YZ8?_6D`7Z>pv2<9d>w*!|(heV6VKYaOq4?OJQXW_>~?FLPofZu=y(cnKaTOFw}a zMb=g+LpDY{3++pM#+aN%`{{kY;4rw3`j>2OUUs~=Ce4#|*PcIa@q@4q(e*m{bzE!g z0oRX}i_BpLXT9v_)5Z8#+AUqzp`*%-dzq#0qFZyK+#4&8Aa0?>#e2|Tga&ABbdhn# z=FN8suS*VvX<)x@3WN`KJcacO`10LJ5BNkIH~& z*efM5hPcGL$_8FtZ8rK)+cVqgf=yyrHr6_^%7!7!Z$y^LIcfkb{q{YIv1TEPy5*ahCGhvW29$kdTzuy>syXzpa%IxabB1%k=1HX( zIQ-fRf{u&TdXFbN9?K^hyzc6v*sSahiTM~`$)WX^v1)D{7#KA-uMH{(-Kj zET$7Q`8y(XSFroSyhpUirWd+}L3$2VCA#j=7c7vnWkJ^tio}JA1pGT~2YU2!mwDB0 zaa<#LEj^0Il`_IxoQ5bsK5b-T)6UVO!P5z_pPxG~%1rpga%Oh#6)mI_vFRYL?xPwlAC#iQ3-3PsPB z_y!)Qr+SUZOLu1s7GfF<)l}&|dDoq0z1N=u+kErQu}v`nG{jD~|>RY_an)zQ$afv1dCmm#;b20QYYh@J4` z)Uiq3wORFB-vgX{&m@S1kbN9N!SPF0qAshcs&r*o_d$H!h`l}DZRJNm0w^Ky)Z@`R zhifM}9nZPLwtEN%;z=$BiS-L6{Tt)zynQPA*Q#ajpO01ZfTD2`S+0RTgziOt!v>~X zv71Jn;9LwXNUDuz4&zi`0?4e~nHKg$&0${k{qv6NS2OAsm|tj5r_go!XLW2ElVjFs zKwo8{TnS+#=kFQ8FTM(SZPj@%WryfxM1Tn8W2eLy>&`G{?};FiEPAGOAZ-n3(T|E+ z9nF58ezuoz(0jXIY{X@dzDw5SUXh^PEqnLg5uA=#?|X*(pVNuiHHGS;yC!<@n7sRp zS)m2&6`tjMDanHMv=HTNiL529cnXxrocJ1*C{Fx74a=qNPGdbog70!ETabM)e{afrH->BCZR$i0KncOPqLoi_B#ZSN0ZnMY&5tfrEhYg zEK}jB89dXx@eJs}uQI(s*{t?^+?Dd}zdUY*0zp}ar>jI%YXcGXL*Xp=@oTzAGLNSW zv)K_fj>hA=PN8;&WzS9O25>h0?YqwM%;wyAaa=nxo$iMaNAb@}_l7`q}*QOWM) zGd`X0uc7vN+Fq&rKdXZA5M=+P&av{JeU2?9o!?u~3!*Dywm@_g}9QVxj4M)-L7LhU)rNFNF{t zRn~d8l4{k|4_B!L@aN@cYNNOBOOIap@+@z;R*z*Y_>4ZQ$Pn$QkY@4Z?f0c<1$eM> z;Po-_b@#yUuKQA$Nf4M6rhwV;1i`c3W9WVcn5!NaFi&|`kX>bVDikB0UZ!3ca{gM5 zjN2PPD^zj%X&n55g%A?T!?}`InlDX-qMN|Q>d2aA0j6?Fqp-aQdr;9ZhR?gfbuGKk zm=n7NUJy7Ez3Ya&UcMhHi^>ZK`B!H*tIGD#Or~Q69e0f`pnk7&x>0yu>V3jyU$NB- za8SY3)Giru_n}xW>w4%%Xnf-F`cxX}95Z%}==N9&%!^%3ux}^ijCJ$;b zKuPr!x?k0qm{+^2sqh#~D#0TBo^(>d=J2-ns~9MkX%HZ&wCA;5c}-nQ-`gD}jH&wA zsJ4DYYqw?iwCv;iPY!z*5W8LjzovTG24kn~Uwuf>ohG7ue0Yl&7Hht!+7obw}o09JTKrVWg2DXTXQ{dsH@8Op09TKClxPHl7z!u&5j`%3bmZv|An%Xe4EJtx(Ub6)GOua|@anyd(JmeL9QW(}Wrp4!XfF{`kO zu4Crxr%&v(3*!{|bAMWq&C2SeaZB5mUGHa77(OK~Q=s`jA}%R>dNb}iDOApxe!U*h z%qKEkb5?5;waaspuNz87rFP=IWq4CrvRXcs_nIE|ip-T&i2?F$Wp(&Ha5Y_%W_YT? zDdAi^@d{Y5lkqw<*L0_G1M(SuK2DCETtc91_40e(=&+6n+yb%Z-kBik8;nVrchd(D zYgI^QM0mz{X~5Mu7TvUDL@y0`eU))5Hk(?RII)Xy9c2phE_h9p7(uavW_vkfq29Ko ztzP-RJnGaDMKnYeB$3}e_B`*scn>$%m!nlP?+so+&@zV8&WO>yj($2M=?l0m@)GlQp)4cJ`L`u;8v@_nyL))FNx-Xw>`|J&LeR??a zb#7h)PI%lp(!;|DgVpU-Fx-nYSCMr)+%v6eb90XSy}1{;`t(=_?D9>Q*3+l;9>8Ib zHO?Z5?_+};H|nr?L$W^Oxmf$5a~PF34@ZZUCsmOs#tToYoz+RpDl69cv7LKuS&ceW z4pTz2hkHm<)c1HEB7Az+*+@4|?BiW;$E^9u5CA>*bzQ<BDbMLpgZStu>&Iey)$yk7G)LP~JhWo8newZ%pt3pp+~~OKds?RVeb83i z8A@-Nm)n6?z3tqxDfZ3Y$+D2)^bvegqp-}Lqi4O?JKLT+?V=q7LTiQcl;ONQngl^r zgzuJN5R*JtpL_uf9UntUP>E)+pCQhnpoO`Xy@^?WkT- z2;SjCQG;BlG><6?cdMTCqjM15_tp=}#%TArniL5nl0iN`6M^ZLGTU&IWZ-$+Ql@u( z9>YAuBj)`Sgn96JuWp9x>gyUFWIeTQ))@;M-k=~iyrs7%HH8#uli+)cnRXAGr|twr zyekvOMTCO(d(?~dRoA^e>zDU~cBj2Fw&^Mt^!87_L=QlL`R!#6lIWbEl?3a()qX!> z!C^EZ<3Q`Gi*miAeElwfu6}v!FBZ&GS#?VLO7$_Ump+QV_<1r4dkV?hwcF;s?SlQT zhCyg+-%BvtuA0>Pd{FI~HF}bR#)n>AGnt(`EP_KQ{eJa#-w;F``>40YY#w4N4;CL0 zQDiVl+SFt{3)?zwTxhEsy8gFwD)y1my%uR6@4e;^z@?0^an}RLEtAU-Q9zkG=KZcBxTg{`{OSxd`YEp4TZpcCPFw*o;V5(y{b2tN{- z--il3?Cq7Jm667|tBmyy{Pn*szdP@Hd#>>!LnXy=Fi9px3nD~{K|w$diKTT^V52yT zZr0%N)b|NXkr3v#wY$})>!rQyeu}qiYU|DX+4GvdxnP;zB~=l&XGK`8dGK-ya5Y(- zw|!Gk8aFluIpAgj)AD3?C!Ui#&+a}jsBk_X5xa_QUuRC{y%V!kD1lyCTW`zBPMK%p z=YE^-lJ^CgJH4wFN~^J^vMRveySq=Tm zy@Ne3$!oNpInG~pRrRQ`2rso46}jq0xOnZZ&E%(0Iza$~pnc_OJQQtxwdgnPewn>O zZq}K z))*{bncCDSv8{+Dp*Ee!I%1Qb8;ZsSGu`KxQ--`dV$j^0qdV_E8;yIV-`^{@huC}A zb`rq}-=WTy;H~k4P^9HdH@-o3!Ggk}ntH2qQrfT&kD7-}IdxvKYk5si;oyEGkV!u% zCOI=y%Fn&(8`#BI&he^9UcEm+KsDlx$vC4{hpV1y0$T3&PKwW(%?~Q5d0(W6?98QM zu<$3jSFHUEx9i3W_&;S5&#$z-R5ra{Xe?g)-ktDOx2$asYooa8p`kuku*NKMCZYfZ6CGgFI3GqPQOENVnXRTqZAd(6A zn?lv~`*8i3Dr?y5TAY~osDpBzcOulw#x8(lKnmYjtLc?2d#}~=bk~{P>hz314iG!d z+%;kzWs$B7^>siDpj}W{RZ&XQ@1)-twq+;3Hp!4QTaB%Rc5OCHAVS%2XW~?7D zA2shhEtEz|KFMUTD?(MwHk3Q=Ibx`$7%vl}F`_$T-_78Ic-tq(JDX+C~ zC3}3D)<8Pp1pG-Qc{>PpUA{^jYqP{VJVLfN3b8D-_@D^YZF%?16AxJRI4|H5@QI&z zUEcCGsAt$UDvk4e>t+Iul12G5eJ|@%H*&!oSE+c}XYMCr>NG@+6IVc3yF)x4Y4|>< z%K-d-PnOdK;S<9|w0t{Hs};{v)YiB_$-?}F(y4so`PVpAZo&$r5#PCsa}wS84Ozz) z2-PZla%}cB9vv^@AUF+rJg22&f=Dm1PrBZiB4kE9WHnOVrKm`Y419b+B!WoMJVQv0 zJ)JpvU*2!F`%Nt{Vl++uZT{2=UKpRD#A`DfVTtlOXDsEKf;vv_CrnYI*N;qvi07j0_2b z$qo1g7q2UQhUi)H!tzJ4Q0hC`9Y;jf> z40Z>;BoKRaTJvY>e*_5nj)*vSSlsEDmF41zf=#Dn$u5e;yHlfG$R`i_y@%YYH+;DbnW%^_k(=Iqr9^{WyEwHd2plXF$;ubJZw1`I2{T$hP1Cxj_J%>5 zUn>pSi5oOi;c#ztltyRY20Ff^*6`g0!7rUQxbAUFBs+)dKE-1yh&;1CY5g539zPa6 zUig?v;wjgUt4fvN+}!gO=n*FVUaIZ94_jA*yJ8+ZCfNB^UGnX6o35L8zMHD8vjMCm z4fAJgUG~u-mU?g8ytpj6sKGuOdW}@&^4@0EknACo&(a}KBUR^wVcPLk0R@rge!6ER zG)0@`G1kia+E223bIZj1D)nU|n*zWc?0DdK?VYp1>{a9_{nm%A0m%ok(Im@V5z;Wi z{13$=oV8`5x)=5#X72qZW1ln}UdfgSW%+_pj2b@{YvG%wR#Ne%2m0P6F z_0N0OTju-JUF*E}uQC4L;!!~*6;zH%Fi3(}i~C=Q+uu1}FWLDB>t(kM_6gk}nmSRt z_4;DrlllhpFp!&9!;YgbC{zHw{3EhIL( zv{Iql88yYBlb%_F3y&3-DqEDcZEmx&OQ6`gm5%Lw*E=%^gSbWp0!5M_n+Z2v%)Z;n z*jCrip-Ck-T^Ut%(@WT7ua*dAjApv9QCRQgy9F_ht*N|&BdWG$z8Z~ z85ugaY8?>d8i3YfnI$fy&Ejq~8jO;cBsUJDQLSQXcZLh8Vk(_$3^rk#!&n$=GdG)* zQT)PYIUHytnnEDil1CsSFoNWYDhwDd{~AMifMcrkSH1npwbBh&&2#8P9r{OAD79t+&?6sK!OZy#+ZPB zK~6OyNHClsgrh1Z(LtEk%_f)3gg|iz5D6ff_#y(D)h=dld8s#0Y7Ip@%MDJgW-SKu z9m%-WxyW*I0*IPJc0gM|Lkc8_P=T<_KSaJRC-Nw^p$Rr>Dwc{gVVZ*rP-|G$^8nnt zu90@4w`+FAj@z+oid}Wzdv<2+8a08qGiElUd)D2}4ndKbvBumXf&foIu)icwg9!*U zgo+diXh?!?9qKIBX7+C|)>%m8P-`$Xy=gZCkOcknAp*fjsKY`SQh^}TFhoIW5aWd} zgmABzQ6SL?#>z>=5&00pO&}5~ACWN=6p04{hDf3+I7>x1VPS@e1QOC@LW^Xf@^Hu! zUjoAnMqqz3R6wX8iLiu7Fr;zD*ToOuIMD=-AYmGshyimCI3$pWVoxx8^P)k-5G{t9 z0E#vGG9o}UtdfWvkUByijUI>-jWR=DA^|=j4M_elQUU(A^EsGb%>7QE#_OY{_K}NZ z2K_x$!XJmEfdv~U7t1TqMsuKGk_;$u1cXMfkp$ZJm*O_iXYJsGB-tcW#N0U&#OQN% z`GCpKXV+KIe%KoFu%0OiKU+}B{K|0EBFI8(44={b#!|Bg+;0-o&&BR1@dpY&TTBy3 zAYsCDodfj5!)c95tp`!$;3`m&@00 zeqj-5dC#@VwV|Xq;QoH0YtPJs>^uw`x(-5TICfcNxI=`kq9X;1Os(&pds_C75eLz| zG6970>>?Z5Tu@;LhO;pz#O2bc>w0Px18uF?JcPXzciE=I4YuoO29*5uVEI=51V;PK z@VAKhKAD5u@k>etXW0LH`2@i1Qk|p}kj~A&KvhK!%fv;;rEFK8&tShvn+`PZmzl^6)I;BmWbv{h)=8uWLB5b}u%C2i$(U;f z&VCrrQUc9?kRq9i#u>1o0^az;d59M2No7KVd80&01 zT|cPLGVb%|HXW}(=-O>}>!H1y8sQ1B$zNZtVPMU=RQ~o9`z-vjE3%#sL>o*blLA4| z22bL)Mp}OYRgu4r}O#%{?=tL zKKr%=c>T8*4NbT`2n?3{BYLmOq1~+!0&w&0)(NasnpQK%wr&iD7%D{(%RTNDRk-^i zT=RHo_kh%~h5GTXWD*EI58_Pvt^Ud#?K*rt88u90U`$rymR6}>W5S>b^m;D+vKl~l z%|`fTs)N&WXF%2u8?Qs#OK@&`Y1QT)w(%ptk?H2h?=Z6)B?&0ZL)H5qP#Zq-a~lCU zDn$voTUm5QVtlK>k}KAo4!(Al4bcAReG?klYMZ8jRoi*8UVxs@LLFCJc!tM6uqtP3G%7=*&N!Q} zE;+TqeYQ6Ep5>Y=kQRT<`a; zzdP^CyN9Y0h=`Ltcb`7(gV+~%0wlM9VuW$xWSNk`Q#M_QV1wK9#QRPXGVy~bSA#h+ z@$=hgkndw(dV;<_!m*1@@OHcQ0_7qyec^FjZ^kl!P{`Y_Un=24=zQ<;=k{JzZ3eMm z1R#-I&hBT&4r&(_8wmAZt2*S(!wfaE-qz4MY;?zDqjU)kvDug+DB8I81LNcFRI>ah zs@t2*lTg9@*`^=N^IfZ5ZTc#+G){Lvu4sm-p#gbr8+%y#(n0p;vgS{ZfdHR~{fq7w z)uH8M!)PsaX7Vy3U5OY;?|%C4y5bUqSnRijgLMP{;<_K!Q2^)F0--ffOi7lR*grKKgt*291FZstFO$uosE7 zFbwK!32x>**koTkG!O|M@gyHFP&Z8e!cHr|M!BaQHttSTZocQ1K0y32-8`~P&!+?S z{u>6lU{z3@aP5C@_=Bi|#Ak&Q3=*$7;7>qr4U_MW=n+y@!*;M{xZR}Y(?a6T! z?4%zYun0hcwfU^Cm+>Y&WFF{VBAP@~b#fpdw#&kUT znk~x+emTOR$Ou($I?8MIQVR#pZohAKg5_kAPy}UO`TTtJ zbql>H6lbYx&E*+Aqhf?pmOh;=lm@x7U(Y9x8TOLT*ubQJ&g&2-a7ytN@~2*p%ABzx zs}ipa@Y;rarGA!M@vcpq?DhRlaN`B-qP^~_5Ni9Mw<`56kFeiR)YBHm17)wVnCuU$R!Md=j>+-GZk7;b|^AAnZdFG0bKMwJv z#jfjIf_(5J*ap1Nkc9?y8tD5IVY8aS3ZM^liYE69OkOqcCOP5`K9ZoFLT^pA2q4H5 z^ix2{quJS$$QG++&pCI~GtCQG@x}WZqxx8FW4=KeoDIr*aSK_iFA%(Y`u_)Z(#KlW zWO^tvECSZ`Liz%)wCvU?qR-x(i?%UHd8pF@Iwr3u zaHlA1NHgNk+A`Xm&v;-O@inz>A+g*%@#k?Kkb9xZe(Vi`P+-5k_=0(-$|}ZshzG=<5>JWU%C@WY?6n-uMs^-4 ztFee;u29iwNaT*^o7p#zqPSe)>xn1X0<^0f^shKHpoIx?{{lF(Y-DhqwwvyO!yHIVZvx5`tk(dLy0YCc@jiFJyfB(WvSKca*G!4wCxgb#Ar`gD043t3K2M;4&cC+ohMn2UR|7zU8yI_Xr}V1AG8`&M*?j zOyUC{5Pjf$e0*V`b~8hDQ;m^MN-a$Ja?w(yg)eiSSD$Dil^@ueVCda5^!pFdNm=C9 zKaug}*SnS)A>E&$4?8jBo;o;SV(oL^5mOHJLu1AmZ!oDaV;e*=13BB(1 zfT9GAy3`E6D(d_X>RZdr9vpG@P&vDjVy`Enew(jvI?+!P5%NA>-58&Z@C#__vxX}e zOmqn#3fJXln$4XsPX_duyr>4c=p&H6GZAsG@LO>Bd*dyQV9XuF8TpaQrPV?8aB7$n zj5`B&Kp>I^d$%l~u~Hf6vzS><#~m33gi!QLtGb?7KQ?we{x_sv?h58xKbFx-JBSd^ z@52lT3YstDM~}H>TvveaQ`coBP}$&4eeZ$Yup)lTrs zwY%c4t{7ykeSD}|ri6-p*0Nj2$H%~sN$~)PP9g4=xK7nBHXw}y7VZMuXtglYmdP+L z6886xohLDY4~d(WJptuN4m9<=X{~l)X-0E3du=4+lZ2hhLlbmm!aO zx*@>nI7LOdS@u1p^xSBxqNclHBka1hrLOphGWoryhRzBIGgzvlKV;0j!*AX;KSX?( z7I4Yqs_e(8umumXCZK)&Uryr+_aw- z>ovFTHrn^6x_DZqJmj}_y*(XUwO+T<{CV*U5Yf5!gv?oSiKoc1oXn|-$n+n3%*K(a zI&*cjzeyC&R}BAY8N)|e|tUp@vyTv$w_V(NgW*TVemj82Gct>Y$kiH=?G-L zL~~}dt$#L3#to*Gfqai4`^;!34kL-lVnyw(g={#5cedD8;_tq^%AlRYJp3BJWcRpx z(JOs|ukI7!r_2TGRo9}-2SwlL`w&2=hKIjC{k>PAk)}itzzGDBek6m4B1sCl-4AxB zPPM_M;-$jwvXt!%GxDNM{)Z)DPl!rXgW0=gVA|21+X1sGf%4*s-o@G_sN-I-)bPSP zvj#~>YQm1az*{FZZm+$zJRx~!d+wK&xe^Wf*1th1D_*F_>RsJ8^6>UO{0))6sF&lM zVsVmVJ$`pPEybAc7$Udf0HyWKFf;C{2W!}(H!#q>!IruY5KdO+wYyiYRyyL@$Lq}H z>V{5U^yrl@8%Y7l9w;6x6Y(S$&H7i{nO>nPtgz8Ng6LAYXI`xG!wW-t!OCpbgOuRe z9n!wQSMWdRX@3Lt4QqxsbtE_OBpDxm@eJP`eW!T&@B#?oA_002>c^OY5p2w4qe5pim}rwo?qk1CD}0yJ z2|&Dft+Zj9#M*mhb>r9_1>^64ct@n>s#ru~S-JPyR`Q4_z{z?Ot14z=S*#SJYGlQ> zl$zfr*%K}pD~px8;q))o5>8*7BADu}KGD`L20%{GQ=XmKppTC1%*@MT#9UCOjDZCY z3klJN!wssIA@L0kzAi0$n|ga23zzguB` zcEw{qrEq53VQBFBkIslFRrarI7Q0}-$bO~neYUUOd3KkQ zImjbrP)u#B<4k-Zv9YK(m!jRbEN%|zTQ-YFH>(%#%o+1YC@lqOdO-M?91AB)E9u5!7=!aDu$3EWyzX3 zIddb2L(+ZfQZ6@L3l&t{)r}%nYJl@cv)Q|_XnBjmU8?nbE)uzVldY`M;wui`4Mqo~ zhgmIwqf`S9`+Y;XnY8&Axq0Rp)D6qah@I#xw=y6_#Sxfk`l$9;rn8=UZTsFxihc}& zNhGmGk_zp7kHDxq*J`TtWJY{u_g*xJwVo&|v%`A5-9?nEWe5#+D~#8K zS{xQFxfs<|B0MlQsgrFRJfA2u`?I3MG|w`BX^kB`ra&F>}yeeK)mq2^B zpcW)qY971C2bYfVewQ+@7=d-soV>WjUib-5yLAQ~4FoMuBh&bM z-e>9EJMErVKTKSf2V=!TcL>{_O?{}#COVY zWIJ$U@E?W#e2Do8-mH}|LLyp9)&~lBihylQtx=)n*yyN|{@(_Xhv*bfi3AT42=w)D zbZRd~C)`N9&dIof(w*w+Z(|gD?OB@r=#Yf>ZEK~yMdz|#h~8c`wd(IH@D>JxGqk5` z3dIn?s2nEaY(GQ3HRfCPF71j&Ge-N_UJ>Tc3v^wx3LQ9VItLr9w)Z`K6+c)n!Cyo( zwUjH`=sN9(;z&(w#xi2R4C z=hhFrE_JVbn6EM?&F3IPu(*4xj>v&eJ?s}cms=v+4PzMCm48j$_yFmBH!Y=CuD$B6 zes3J_+uu9<_ulSdCQMLfMp0xWn8^bvAVCs9Ng$9wAP{~vVIfxYp>K1!xu}myM`5pZ z*1Yq9)Dso6F=>LBhPj_Sl8qn)*%Rs~)2e;vODQ{s`K_(LwV<;^EOso*D*9D<+~2)V zAW3=FEK_Sf0{01#*v+d4%6hz$O>S?ycX6H1X%9Z;>nNFQ%m=v{nbzmZW5e7cR{X0O zm42I3$116HWU9YxBZu8N5+>N_Z%+WjYX6t;ZDGa8Vx5Afg8cIbDa+h6PqT;5j0ewu ziF&pE{%uvccC`O4`U?oqwQBkY@)n+8^>d?AwGyV<8q|xxsiR4j6dl;q?RW0`1t~+} zUJ#?b&>@lvzFQxz#eu+(K?aXwP9H_qchfZFO<%p{8;fRE*4vQbqQ@oG z$Y+7;?qIK_?|UbgKc~bC%1mf^s&%TEKtT9{2?xZV0)>f38uqTnu>IvvWe1IB)kNa? zL>%I`YaytMTb*du({d3dZi8?oPSZ+xn>uMt7C8#tz^}58SnNnO4RWX&pwDvCalamB z<0k|&hMljBNG;iPlt>u#V22@dw<3H`&DHQ*>J}pn`e#9R2fd!V%ux7J+~&}h7$4Wr z!(M9Sd6}lXPQSe+nb!B2MNg&&;C&3t?5?#PdY0KY;^=wgIQ{l;t+h;JyXyKE;|Hgx z2(QLdasVv){B!IF<&k>t7|fe5V{Jn=s5HcD8&XxWYTGyS-@m*Dl_g*C5c@xVs;Q5+ z+v|Jfzpt%z-&+0>)ylu?w&Oi_l8#)aqjMdHI{4LN)X;Sl*k=9yyPs>He?-;_9g_(k=Z3k@f%pVKZX4X+25xP=;%2?TJ-|edsF8+}o~P z)+;zh6UhphH#W}nmTggb9N`t4%t%*m*`j8t(lmjgS);jDvwK|D1`{`@9lUORloq?L zeL$YdxUT+0Uqv|b%UybsHM-tzwJ!NatCaeRRIDo5dd)t&p)Yz14s++!yL51r&Zm91 zVRWjZmPKghwrE|aRD)N4Ia3tJmRPKW=^^6d&X&1lRy3?`N5BD8`}`k&7;(*|hqi)>AP2HF%Gf_19umAr$h z9Ih(45J0Av>t5OzdfQcFBK1wB`t~0xGY97sVlQ@8Rl3ImgU+j+e#9T^Rt?mSAu@^G5JwXrl!U9ZP3fx4lQQF zu78gadpq|n*lTg{&nV=5NZoxu2`mN|JbomZxhz z_sg+_VUaEHuzs|CL7e}FpO4?40T$7R)&W;TCk;(q=~?`A46NOJ`_zQzRSWG`=ZSh& zimOz%+xjmR6aMq86s&X_UR zeV@M}fmMBYKbe2ThP9J^pA(@ljcAbrSAq*u_$;g>{|C9pSbfR;p-c5_OS-g58I-L- z?c4*N*5NhkH1nUW7QO*9K3nOT>!=g;YBmNdiT>CJ|CH<=IxwNBX#19K)uQci@3)XbMJ(6q~O5ojy;eonxIJoBOi=7HuVjW z7~-cL4K^7{|kX{4*sYB$y=uNyMN&bP9Yt!qKc=U5&R1#&1;sPcK*G=@}h zC4*0;AHJjTvIh~_9*yi_--TC)jN8Gg-FA7#Y0tEOPsWdeBz$>>dh0cpY5UU{&nix-`_|pPxY%+k=C#iee<{L(6(t{Toyo_C137|&xuJX31(26nfKO<{v z+dMCQ1FGL$N_?5?ziQ?=11G}X-R-^Ds8_?XaAoudcb*jSQ>uf;@{l12gLfHk?IWD~ zs2#J?2dUp2x#$7bSC;b4aQoSHMVG;}#hT~sJ$*L5lAtIP_RBr$-UHZTfUj}NSHEBX zS}i84H@|og#!ny2%Fwuaqzza*bp3sY1ztJ5gaIq9f-)f9KK1$Za(nsFnjlb%oZ^U~ zD8o#izJ7e?ex#5@k3ReNbsMxpZIKfP4tlp=W!^7zAoV#}DM<{m8x(uI-f!2;`BpV# zeMLs=b=_~SsxF@xep4OP|30^6dHy@MZV~#Es_1S%OU1ut(w&7I-Il2)_YP{9yE(1t zEq{GWzrZZRhw3Jq0kiUp>ykmhOZU|LLtgz@iC@?8cQ$e_eqrAps6PP?SRioeJgi5K`ecyh0x06q|vC>O0p>Y zh%E5P>WJ!Cb2-=C?YPe5y~UyR<&#+xM_Ata(BlC3bJl_1Za(4;H}@q1%+Hpc`!-zdKT*K+g(p4zZtI? z0JK)-I4WMWJ*d|fL_nB|mM^vMWp34KuPP+N!Bz>hoGw)-M>VTwbMzkW5#$Zh7b1fW>dZ@3ecu z)W5zVkV@g@lVQ==S%ZG|V@pHo*hxfiiI|O@mW>94C63ZlX4Nfsl+odS#&3IOggre* zA#@*XnVR>vDV!+NI!3%op>d!8e|-h-^7@|#KwqqT_QkPk0dCmuwxBwJWh8h3nxwmXIy&mrr!@3cKFg)>naR3)|hj zW-RmT^K6Mg!^Dno*zvDR|+zq2vb=0U-?9<&3t@y+q?q)HAfucppeUC*BoZGhK_UFd||`2Xd%Y)R(EX zlqs1%W7Q4qY>N0Ky#GdW5lTw;T zg5ma^7$2uYr#m!Eop$|R?lbR9Dya56QHoak%ELs+=@YHG-uovB%bj&a)2B zDm6wct0fPbHSMo?^R6CFb<^3MciGTI1r(JvV<9n!$dqG5kixG2J$v&_2%^-!Kr6D>sgUijF zeQIq;9y!m*-_nPj_dBn4$ls}M*5^$1a;)AJ@IyVawTcP*U1r*WFHgSrwsW1iMiPft4}6kGs;}2T-5Y*DvuSVN47;4#eH}X`9MC#m__4st`IbaJKtpnSpm^5o+ zyHHMk-?=iV-3idQ0<&UuJ3aU3dHD*v;ptb`N?IP&dzRkh_DR}odwKd!iH~u3U8%bW z-*_tY_boUtf_k;H>rRKRj7v-Q(G$Bb-E3c%QGwn-_>y^rKpiIv>Gd2a(cwzJum&ka zm*1)!(!B+G%*oVhJ%Uwcsja)!o1-+L0w_IPd+(Ks+s0>BPqbS*N7wtId4CV{$?ByB zXYm)G#m=5RohaX1TltKlk<0IEU}^A`osb~?2ObTXFYpW>kHcoLx@K0>oVCwPhSq*d z3J2cfr@J@TUnA&wi!f-QN5W(4gg+VL#r$PLYY$aj2-7?ZoJraMfS zH{vKM#+PVDg0W9@8q)oPN)t27Ct})xYF`6gj5{)2UJu8|9=EGv$=%P-m1;rk$Mta3CXJ{WsS=(1p#|#q zW3y`g7_kSg!fu(Vnx=?0mOl&H+WAyuTdVh*u@+o8vr^f4*s=`(FOR<7ukpJ~>RB|X zyVplE9S}}fs)Xt9ao&yIO3!D$RCHIG_WO{!e;GpHEOM_A0GN*GvzW!(wk+0nNXW&? ze8>b4K_HMGue&(zPV@CbLE4cCci!8}$y)lHuwlPPd+;Nd!KmrW9?Rc+XT7-6Rx{Jx zt}XV>kQ3f%t*pD1~1R84=a`3p2^3p$gPn_)3`1w>S;2|AjX`P zq?}$LU(;`NUJXt2^L0<;1`sL?qvtOQHMQ@2!sGD-ky^Hmpt3=`m%zv8?e{51yvoHe zLOtQ!R6t5#Bx4b_%HxJW8V{NDcPlJh-I&@wpQoK$kkHzK^PWZGU}b%exS_KuviB8z zDUBCGa_-rZ$@V?)-(G!0N~y^`?wo?282rUBweNV27Z&cyuL*U&-e|ncy421z?&Xa( z|KHvMtFe59HJ!dy4kD;sn^=F>^%*`Odwy>Ru{l zp5mtuL$gFc+__;SH`f3ZekzCGC()i4n7NM)K-+xwyDr-l>_R>1*_B}Q?dPZ+epdOw z>#b03{>`?tcGwbncf9m3zRP##!ww7~@u0lMil%&2x%J0k(xQ0JRPk}XSU9W#rmL^7 zSp|Yn&zakmKKbBPsrc0>A-^u8U03fObAiln!fi_CxaVj+?X6s^=0l(0gPYqv7nC%?4*N+C#EXUaDA5zOzQ&=EUmXNPXR(QTMWiq;1H(d4~6nLr%`5 zYgj#0MrA(M*kinxs!-YKap$W;uY9oDuXm~THay*ZCooM_`to{U`#=Zbl@?AlbZGZu z@(E3Z%e&jt;XN%K?^tcmbc9yaKv}?kB$6O{X_m98uu1X2?DuKXT3)q+a8+%!jHncw zTHkHA(v>~z&4XDpV%oeKt-PQ=_k@1gQ4uuZ8h;!z<-MTe@Tm1p+Nroi`NaJv@y6yj z@?&eJ7S(BPxA#UcA6jYjOGke{3X6UKFWwZcMV{YWOP0rnVVQ6e$nd{I1$EBFIohyW zP0YN`7WVgTEE}k8rXYalN)oB`=2ZL1R?aj^H-YzGQh4mje)AbT>nb2}<-67=h{mPf*@MSNF*U5PXuSG7RUJ?e3C&Hh{7i`hkJ+imN*QYHlJkK=x|E5pta-Xl-I?p81jDTZ`OV3Id=GD_GoJgt*G#=O6FTGWz6!lsb)1o zZYQJOip>spM)jVu?kn3pM${f~-vVq%j)igIx>hD^>k$uddVT8m8l%2+NWAvNSxmlZ zL*Bl7?>KjS?_KnJ*1UAYQ8X0M6#*m=L2#2JmgHmujE`>gcozHy%LmkoiO^ZL#s?@m*UKKK4Y1-VKEHcnCA`S}X~C$%41EslhvWkwNQ~l0D;L5L*v@3uih)tDK>JVm(tL_?ON!q@)C*nE6k$I z(l5OB%-<4_;R>pGIqIFG8t0%vg;$Itg{zf@XHeW~_5JwULCy*qnnw#m@E! zexjYqCeKvb>Gnq^rP`^A&Z9=S^H_N9-!4+_eMs5hsJjnJPWW1*+JvOT>vz4Ey|X)~ z0<)}FYY1iKD`G61%w0~U_QkiG1xbqMOnc0!-$Enq-Q27_m|~As-3-~eCMG+kODy(| zy2xm|n?mK|J)LSw;bWeYnOm~zwrq~nb*S@FW@DyJ+obzdiP?CEIO%$;Ekp~7U+ zD)ySH95XuTSZQjHR=cfZcFytWM10-W=;cGZ2I&*C?cEMFk=oYcM3oanV7k-u#Y)Q= zp$roGg6&?r}?nEC&&N>Uumbr|aBVmL5Mtkv7m#h&f`ylb9&CBs* zEas#1O5YXB!t?4UNSwAhbKEuB1p76Q7g>yF1v{+OD!9lA}Z>^oCv->v4uF0{!^cdopJ zmC9N7a9Di~GJW^OU!sOBp5B0-Pm&^CdoS7Q2kkxfMps>na`_jW^Ino=8~By7htE0$ zjPB8V9(ya(2D`(xI3I6lZo51kpB8oaZl>-Lu<3Wc%sv-xdQH6A*0;VobuFJ7>MH^6 zoo2b0JiP6^zC#EgkVqhcPgUuMIZBN!vf}Al{gWyYeOKGrvgaiIds<5C0Rrt`l{Z08 z8QN>qw>~zS;R2r7-*i*d4=v8{+PH)7y%je+aV>`YPHFE~ zRKU7}E(Ts^ZzD5i?fiTl%jd-I5Edn(g9CrZIG_vne!il{)DdU{hU zSF)-Nd%odUS?<0k+sIH;&sSYIK2-cuuNQolBm#ZoO|ug^pTSt$)TM?Il%29Hz|D52 z=sdgS<(^}xUjfjX!(91HRfK#iXM_Jmk1ohhkvkBJ*#A{Z{d3BDxXQ-Spy++C@9=;f z^6jB@KggF5AEq)fgpgWrVC<@FB5C|9`RS6Hxq8rVR~^<7igrUOoFgDtsm;Y$(`l8jP~ic#g1vWv7x zm7WS%)rYF|3iYOiItvM%kj@(Q&M`O%Ao%+RZOEIVK_G%jKM+A6l4^Y%zM&c8Sw0!> zx%1C7`_DZ0pEkB{-wv6Ym?ENT83hvfxRh*$P^5!Q5fI4)M3g~4Gv7VVz4N@^&fHzY z*3?U_xOgHEvn_2{=Re2HP27;LPiD^tLqnaKkyGF-G1|ql>1-&#S@Pe^y%JU%{ABVj(0b$a**8 zv6R1WGeo(ro|Tl^!Ke}sI3;RhTy@+rP#0+5Z;FxKzfSXG4yrV(LJ2zGTtMj2A{R7g zIDW|&$Dzd9(EAe=X4D;o?f`d((ubu6$8f}lm8t@iuFZ65A!8bM<55t%-^kFgCVAp@ zuziFJ{Bz_QZ?`2J5{;Bp_>uViQ2pCH^f_yi{g!TfNR;dMcHONSwxX8&1;l z)}Z}gdEUQM@L#&aK6~8`e0sw^vf5(@ZU&oX@T0d<@nxdMWi8=JzB=vKQn|S)u>-e5 z@#0EUjj8D68*=Hei;)7|c1AeH0PbR)r_}<3D?!#PZ63K$6mw^ipBySzFNT6aBNcXc zR_2a{_G)_kDBui_yynB1)v=Eu>eC5VyUeX!7M1K3-&xHLA78!Rp^A7I2n@-YBwobt zqVWkc8xcW)5wU7!Yj`lsRAEl~n<5s{F?|I}h@!6D^G1NY+hB`ry3t$cnAURoL43l; zS>R!L?AjeMN1^!LRjdMf<=9tkK0&N8F(J=@Ab`>ht?y&5D`rrg#MF78XI0Y^d3&ns z&(RMqy61cIhd14Wl2jE{6GbyL`RKOs3~GDoJmSn%-ON|SZ&rBZ)lRcs@PO+WknPyL ze!sdZh$EZ!UUT*KWWKre^G{_xV7<&ZWiWM7WodU%S$o^ok}P^v1@-m%;T&aue|&0P zq@s3?*z9F>WnjW<+zG1EyPM_?)Y8mmU7$w98mT5yn3XQUz4u6iMoImpxtxN*FcHg~ z(H~NoRm>_530+ z#ePeXzI69&1JnmrI9qb*)EU?*5iTvpdToJ#MyE*8C(=ewoR!_T!p+VB5I7#2bQMjA z+g}n5V>=!&^>`(*KE2ndD|$^k0Pfc1%*Um(Q(SfM`q-Vhu6bv-yC@nEaFxn1WTLMM zTfTYXcW2AgJ?XYmBUmVNee#r-UG>;U?^^3xt#)Jk>Af}T7`o}%zis@0ARmb&ka*r= z)xfEBMhcqi+x8b7X7fC^&bpw+`cGpsjUjx?!gs)*zE8@K)zm3kZ@{{iD@?y1?G5bl z89YL}ThDV>sn1HOzptFB?%_SXH8nQEedvLb!oU2 zr*5h_>%!e11MnW^^*4j6lJjwqC~wE>X5+gX*%y@$GhM0!q~xJH*5-4rDL%cl4sNe_ zJP05Od+a0w@%l;8cuFKsB>%sxcK)Oz0=}7vklVFxugK|6{l7CS9=)_WF4`5hm*0JV z(?V@mqRzI3)5qSPt8rxh4fleqNrQ&5wN|L~!t<5<2fGJZsbd~S%jMV6fPi#oOjVt! zkV|;mYsWe4jS)=yq$%8|6<`Gw;xJ_DCf(`QsWq=4tw#3U;aRUtepz-7#Q{PQj8C5;QP&lBXm6%kXT5z&`UA71kWf(iJNNF>OmpkgR{ z+vA-}7aY(7uSiOlX{n}mFyKT~@$8gp+Oq zgZJC_uKSCblPo6jin_&+Qek=d(N?2!b)4#J*;j9@?6I|$wq9LtuLfyvV@#!;Uwi@f zw(2nzT<$9ZnLXAyc6j9Utg*yd=Ewl?QSz;md2WxY^dz6cd_F?_x`Hw-?izZ%(1gZ% z?g8u-)24bnebTIfR3>2FL7q*EI~D!yd?(N1K?IObI<@i?J9HnO*WUOm&z5nL9rS8r z_lzHjgFbGb<2_v6Z2GG$(t#Hw7wQWr(k8iYlIoO|=eGe;BgEQ*?G_n@w8Yr<`cf{H zzQ;Ibra0-CHJ4MO>-kZcpk}K*Jk?5(lCma{X=vt+A-p6OVG^wMU}IZ+m23`+%)R@`Vjr&^Na2x**}T*#+6Y|4aLT_ z_hd7OYcq=2ItWKr;mdvw8W&y`Ev6zG*>yX8^gZjK{ng}PRQ)Z&vGEPo25Pl{=i69J zm#NwZZyQzx$Sfnw{6Qp;Ng!TdNl4#KS6eI7Jv-9-?|{pX8TsXO8$3PRD95?8+Zk(I zs2dZl2rEllS|=kE(5a|t5k*4S*Y|}Z!Q^|k>Ri<#-!6r0^SD)o+AG-nxOl3%_#na#vHcjNj~}Z_MQ~O+NL2A zRCZ*gO%B;0#n1#AGf={~%dXVVBf8!5sxr#11Xbz!ziCm^+j-D%q&LJ#n}@tBJot~0 zUG3OITHR+Fz1vZS?xt2RA=Nk^PoEWH($fcdC_7hgh0l8_{r5LPw^&a5tEr;6n_L<@ zsY6XvO}C!t$_3imL|iqpn^N0IZs4Hq@xB3ymX0;Jn){mRcVW6|wUPc_1&t+dnpdC1 z_>eavGtEY{h^{%V_msN!C6F!S3 zNaDy$uRO2oA7$bjP?`N_I(=PU^P3oSQQfh+ymuc%2XU6#>?gcEvYU$+Pua5v@6^RP z^4Q$^OfgHe-|iT95U&g!U8y4g1pTP5vvLSmd)L>vx3+yugbP(P?fGul+dZ?%i_>-; z={>%;!&2@6UkovOrW&(#B;F0XScGOE>}1R++ZAAvNhDNewC>CGlbN$+>K(O?u)e7j zK@01tu4C5pz0kCet9ZO0Mbb{~?bU~k?5m*l7-(op^goR1=w9uWb%y zey9MowPL$$dP={nl0uWf?X0-fBF{H;+e=mBn~v+b_fh2EP%n>8$tT*EbkdHgr}1wz zp9P%6Biu-=zcx}ELE>Lc-zPqIaL&T z-WvgwWuGy;M{A(*L1z){BA?JY0ozmw?M}rixk~Z>#uo(lp$;mNs z3(M?Nq)l`I&k2_bjH}7bBkxbWcKrSA3#~76t-RH~hkWlhk>g;?3wZ!EKWj8_F|KXg z_F%q-tb--C_IB0mJ=e9utiy(+3 zmsQ=a;Z@S?2RpM!U{&JWfqH)=ZbHdOXr!-{=ooO~39Jeyf*Tr_$f=tgKQjWH5T zPE9ij;GDv)JStagOJ&X)+zI}a&$Zzhd}~hx&CaZDc}P1W_Y6L8PK($hLu5_PoW;II z#RNlQ#&0k!p0{b5+LPBI3OnC=j$D`x);F+w;(irk#Y5>%m4t-F7Lnu+oDo!0B>{uW zV`{^*TIzP0D+X%Lot0?Tq)a>8Ou&K(_pHpy)j=~sQC#!RyX)uO{ZSJ>ck|OmzIle9 zbZ@O$y!z{-MKM84Nfg9M2jWQ}Y;QG%b@`4eO0wtMFjrn+>-|quSZ>FxAF*`xLu(@7 zYM32FRGTtfG{UV6$#fM=@R#mcgj1>9lM@*}o}btsd**75v$NsoEKp$*T3-Dt(apP> z!Y=|_nhuGy;N=LBG6oN8x1lYJ^Iyq+MmDc>ZF#kzSZ!K- z5|W-J`hGwffJ1| zE^f$UqE~Np!hMPj?yas)#dF3S zVVQZb8)0lLT9_S8GU(pIrn6{Azf{S!zVug}C4E^~pM1V|;i89NrQSHs^kG#)V8(&F zy6;(Y2<4R*XS-nzseWXtUFG@+U)pF3ZfGzJ43i zXG-l%XVl7)#Wt(h}Gwx zt1K?`k-4x5hcQo3%xid9XwJPk?PwVK-L@wLrMeRAybNAXcMu3C}pXi#_p`i#r6=l{|G^t(KY$1y~F}paox0dLo9m*V2 zSi;#My<|2jQBmAwS_wk)v18s~KJ4qel-|&kcwNrnS1MN~tFTr@t4-;rYE-J6RMRHx zEF3qZFP{^+IJ`6^=Su8OdGTC7YzdQE61V-R;mQG;qY;;JTD} zy+^!OlD=20M>hJQz97bTUOM zqg1znm|pGXUFz+w84x{NXSnpgjJ#`~9$g-ir~iH?JBR!gxkY)tSw>sa{$R zu?^IM5WK&mtxFEg>bkkS`cAx1mezK5JjrNfo1>v(GOiu%bi>--T}6bJl`-n$1&Azk z&6LR;!`>!i?A9+?jYO>V&~6%`MXDuR0zm+PPD@N(SZ}|zJHH)^cgFk4e#xuFjNzWr zdS$D7Z}n60T_1XB_f`T6gA-$EvEAjd zb7X|_v8#re!A2j%iac>a_0|n=>dUTIyKnSwjC9Tp!NO>xeCJ4ThKZN$_5?@xSAz)- z+ZgtWS602}Zv8`5j2{jsd$Rv;C}0*7$!o*HIK2L?nhE!>sv?~`{y(p^-)&ew5`8GT zZUOc`OR8terKQDpL4&n2EqByZBWv=$Gamts!D6NPIqrF;dlMNuF%=mvI$Ey~@ur-Y zj%T1=m8&|&S)*26W~Nnju#5US+4u9;V6tGB=QtuF$%87WDoB!G&iy^}eVtea&#ju- z_20g&i`{|Iy22h)^7cw(72sRRP5CaPlkt;v;&tz$MqFB^%!;iYJ9|wmpEJNGIJvN= z*%z+8ej^`+V8U}#yZ5HORS%Io(5ig>++hU$&b@V6Bg^c=y|jFX*CUYn;cqL4m$RJJ zRnm40wyQigADTti41I|>N0b@D`n6(x(WpFEtF`x!o@T~7Vo9~jj=&oWX zd_X2=e>!QXtS1zSy2xf8iHySg>M!~(SIWfCOE#fBuyU*U%O9L7 zD^>J*e){{cRgYCnPMk2BY-rIHPrJ7E<(diZel5&@3Tr^0Aa7P^fdBl!=?Qq6%rKatfJh zy~J-d!z$JMejt!fz>r4?Uc~m4cj`tAP5Vs`2$MN(4-MZwRo>U|9=vq(>R)>})b{7L zq{_!Z3ti_Ifz{$aD_)RwO0!Byg0WP>muR2AQGr*r{qfa(AE|lj|97F!j>CUR`~_4SWuXt9jGLh6~(h!p8Y&=9hW*hB{Z{=x0Ni zw@*nh(G!3ZPDDvW2>QKLBdW_9NF>q8!Gi9lRL?hAgb9AX4D?FWwhz6@vs5z0>|Hv@ z3iS}~bh^enW%&@nnuV*Xw_cskV;y04Sw{yM7N7Hg}df^j;+F;*Q%^F4Q6{%t6WjO(l-^IW@DUL+6ExIB6l&(Rp6AZPhkWnm6E3D$NZ$s9 z8P+rlsX7`PFSIyUJ7;y~w)gK40_oVfW%N|Q=5<`gPs}=Ke%!sWXTC&F0DV~l#J$)1 ztmY+R9Y%QVLtj2s(8ceaX980+fUXEooYd{szNf-^UE6GOTJmuf%Qe4Oqn_bX@~KsW zG~6ga^HFO~tmRd)%w7-TU{ElJbR&0ucY9}Yez7DTBe+nPMSj}VzVojLz%E`@LlAsS zWd^l_CQE6O?9+Jjd50)G z2!3bm%W$brn!BNMXjfxP5n0TI$M-SsfattQAqCPMC&ua|z*!TGO(OU*;wxiKjkcYp z)gH6!sd}r*{n^VRy%;TOi`K>&s;ia^^kD)7HIe6#Ri$0r%}W0`YxY?DZvRVov92kn z=X<_U>%~>7@u}_QG!edH2qc0%t>DB7(^ORE%DM&bAnw+~!9RWZ4A!^#(9Js)K1Hiv znTb%Luv4s9MeJXL$P*YZlBs{Q1~`|bUUCgHh(CsILmVHq-XD}TyT`sgqpjV!v0o@p zPtovL7{SZWr@Pzk`8)gA+c~E}c9;)|Y<0+8Wy53IZFs0{G%n0O2C8<3R>^qu)mj@7 z?@QK3pb!aE%qDJ&Cb(2DCMDFee&UrG%x89{%B#OQEIAm~pS~0&?QmNH_50MkR<9n5 z4*O*X!%B2Os#**2$4<5Ysjn+~qpFb0{5lcp}VEv5sOHuT}qtdoq{7EHrB9`gfe|ldlMoTsfSRh{B+-Ylz=B=j|8W=$$eh2o1BZMVx z)FVR_>|TkdB|#j80=jUg*y&m%TLwMTvf>wMh#L__gNhFi@TEKlC1cC_w zkbUeM4?AYGV$+Bx#>Fs2q2gV<$6~!$uO+WuZ$`6BC(rl0Wni)J+*GFxeWEq4>U!?N`ke2E{ZO)TjOS!$4KUA+l%FJJUy)l&EsHCudV+d>v+irT8?R6>HL%l&D$6i#$`sXU=71qGE$66|nLw(Fz zKLf8?rs)7WiTeK_$LheN%?h`CLabO&KDM95NASa696>86T8gU8{vA5%YObo(c+U6? zKWnxw(q~p2^1-oc{1eef?}-49i6j*ddv;=2w*N)>pp(PzQ1OA)&8o_}7fs63F#8Kl zMujmC!RH!uj?n7jw;EubZ0z>5Vb1Mf!BTpQUS7wO5OFU@1xn`n+iTngrEx6BbzY&C zo#B^bB!YWSSzR>pHwn|U{-QBO9_>_-d)!Yd_*}f~_R6?AFsHac4G~TW_Q+`5;SW|S z(RgU>IpWm%&Zvo(7(!{xJi#)mY8tddJj}>w-OqRy$;>&J6!g-7w>CE7JTCY7E_O{y`vIiKO&qDwt;yEtqZmw8e}g~8MvV{KdFSqL^eG)04S#>d22oZd zKhM3JD}$d6qa#4lf~9MJeF*KX2t{y1 zF=w)ib(`bT>sPVVFEDM_y%>w8XPweqOYcXL2%0$Hty|)rd8v(hv3nK$Z)s<=;~z>V z;t3#=^A&XwWN3PKlW*SjEvz~{w42#3$GAzb8qQN8Ii6$QHiGx;6HsUX5`9x4tC}wD z(uz*_q*TOaRoofq^u32VR~%Vxc}vDgB!eTFd;3=S)Ca=4pSid!jEZ^>a|!NW8mcmy zFum~E)djR!*v5--5c@D7Jt(q|ig~pmqJMk)YvB2VxYU*DiQCKiY3Ah*fr$EpTn{V`O#p$NBoAG9<)s2q8dq=5onGP}rU-Q)#IhxAe z97d7>B$7z+Fx3u)Y%HbT9=jfh<*fVikq<}vHum@RQ)|a6yOtgKQOKU`o`TbT-RoEP*{14iHb=y}%*}EN3bMY$)OL(ik5;d|x3ameHJ*ZXy}*Cq znG!Hi{6)?AGt<=#$A4#srRDA9+{YcohiajcdZ*Ky?&sUjude-d_nudH#3MzKG=c>) z@86!g?Y$5R5j?svP9NQywF+ZpXoOg?CdVk z{0l!mb3C~Br}PznIhv`yT2)Ll4$Vzcbk1qysGFag-)Y-cNg$k>SCP%V*jLHzW$D5u z`{4QG;o*IkJP%e6j1_HVI2y2Lz0`LL_ELvq8RoadB|S?xb-e5A^WJ!8I3Ksb_2{g3 zitbi1E8`-f-_PV$4c@)>vCuLJ2FCSeRydx!s#w5+{PF(s_Zj$CjY41_r&4y&I=$Ar zc78oOhqS4YRqTU6rPs4BuwHx6<$GyYgrtLI{Vk`U>aD&=$%~(GBqhh@FWZxSiz3yJ zYLUjM606C?Z`FPko}(tVRfc15`S#wSX8qxJf#CROyry=ue%Pw#r>lN2^1+dN#Zo)3 z>F(ps_O|BTw{!0U>+_e2-`@u7M>9q~@o4$Y6_T0V1Be8GNCeMTV;$`0Z*0=^r4i9i z^V7_CU=>dMnxl~T))0IZAer?I4=&BQLF!hyfNF@_eQ1<T>Lbx#!y2 z4cw?q%Iq1G+{PG-t7);}FcCfk5Kp{*AQDf+0(nS)eigEc(WA@VO-@!S->-9W1U&bA zb*gf+Y$x_!BY2UNo*j;+k5p&W`0eE)Xze6B@0iZ@4|}AE`vsvb&okP2d9Nacri9w@ zzm9!wj*rUviSy{!p-s=a82g$s(8dC^mYeoEfNtv_EngdHQ_r$TG}ZE%vTk=2Oz|~6 zo)!qd!kkv=AmePFc)8&|&ToZTx*ZC&t^IPe}rAt^p1MCI20Ahb4xS6UNCs0Jr>Pp zAvwVFRg8$g z(9w(cPJHWHL+7(xeZl7DU+lcQ3?f@yi>Q!do;90~Zr=1ZY0wu`5n3xPds1q|_&QG? zX_Oh$ZRXz-sND8s|1H>?d1v@s@}F0Hj{<%NX{d}DmGSYW!g^}`Mc2S~g_0t#>h?N7 z$a|DVy?GvJoT@l-ymPkJ@HcsozYtMwlI;+bUI>{R}ch0(R1-%`8G8F4P5k)a9gX(c?wapuSNn1UpHMdo&5ezhs z5q(dw_?Z_Dj*Y-u$-A&Ww|b!8xEkEj_bVBwsME)`y!`Zte=9Cxavl9?Pp`t*{AIGg zB|jyf46L!{QD=Wgvo*h!RssWfMsm zh?JR036?Mr!eOG4Bxqs;gW^FRAd*(SfyKkLR@Vj;MszeY+;hHpbKBnI-X8hqTK3hN z>ZvMbnn-H_CNjz}RLKbtW>ZQ51WvoIy1MoA-#qWvoqc%@y_9Kci<7kyIo$I4oOCO> zJDF*5%;Kg|-}1hMz@-L8mJ|1mUR%D(cYaRQ!nkj0N{T-Ob+B%I>u$Ay$Xk(=WEOPSXH?NV5ajR zbp^|Gur1kFW0Gds=`%PcNeKwileSnbapp3z*KZfLY%qCpn@1Ytu8U))4!BI(XEv8w z(Sp0A#W?olI)yqC;d#rMC*V)S0tp0^A_{^t7DN#v7}7{ZGH94oiV%_*7*xhXKqP4> zC7{MqMo49V$k7o*njn#;C?d%vF_f(ay(@g#*@+*0Y`l~}CW?#mCRI)y_b%3RYiI_y@BT35LF zX-jXeYV2w3Q#inD3%ss-MOM^zQPpKvaGPn6YK?twBAY4-4DCtVPDL+HP70E$JbU|a zz7OwX_j(^HtK_O(sOwpwo5~>SUiJhzq$O2sJC|2;yXzPYZmKQrYhz-XqAjJPD&Ds& zFn%Ze+F29!+Kts$c5~5PkJS3=W<_r)edmT4azkOprh2qs?(>vzRAuO=vu`h}@csA~ zC8hO&MY=KtTnfF(?Dgwb7^I${lclmF3s|$oV_&-{$FmxVG_jPRrrQ~9A=h*rt>wg; zmDJCLt-C;KDt2OcKMI*$drg4$=MKdQjK=1f{##(XvJcPWWDjnP zsPZM9YOBYnac!8f<^#lwdB{pb*}~$Y-3R{w_4iPIsKKlZYd0q=|5ndfsoSu2o?j+}nWeA)*r(hO?g?Z{G))9^g@#rP|&JhFn<^;TXj zaA0(v^m{E7%Dj2$A?bdQ_L!R1HWjhOLf!p_X8Aegc;6K{Da>d$nUN00NnhaY1UFSIVMjkBGP>!YvA~GVC`sJzq)O zTQN`ym#%4Q+pH3!^;f_h!`v$C)2m#OL4j6B!TSB|mgt^~&`8ehj%<+44tAp5@w8BD z8Q{dJo%J&1zMiSH%>(iHf=CDBRZo5CvaVe)csgh$YIe?uy)!V;3uevSqK35ZvWFZU ztJPi_e4Q;UPfM2j3P{TC+Ket+>VYMFzLlF*wC3?=nCh$_eN4UH_2{1#lKZ%eX5HH{ zVxm-$Ta5W%eVi7Id{|s*dQ(H!x_8{2SXBxBr&m@8P7e(O!nFtZcS4?oB7Fz9Ol4iT zfbfM^y(C+E)Fn5K;>#_0WXsu!sroxLNFtUVh-;Rs*>GR&p^=L_)^FD`bo(}WO5y`< zvi*=4HuMqkB!UP!HTe%@?8U_RuyQozD^$0gfr=7Z_%}*3V)&nIh77+-)<>m!wy-dKx%YJHwrcNfL$l~DWKi3yYM+W!3?Yr60(z?2h(SV}&+zn-2IK;10xA)z0UUz$C z&cf!yXP2eOY->xZ%|~^T9;Y9ebB=koIP~{7xE+YLVj8L_U?!NGz2~~-QsirfYpcGu zjw+ATy*PTaZkoueo!M9|tmW@|kCE|5)QjU5P4&}urEOoRdVtGwi><5EuUNqzjm9etPTn-Sro0*=n0)ZUQe0?uX z2trIANhKODe-6rEhDxSG187Ynoms9&hPsg5AHLWz&MqutWsc0*6a^7Ynf^8^E)GL6 zXmnHL>+Mt&T55a`>HjE(8LW$RxR$cR_)Ncgc~iywALd{1>b}3~q0`H<6B>^XGTc#j zoLLhSx!|Qd+c9{yEsspAJJNmO(s`xBQ{a$Z42#}31)l4vbTyA_P9_&~6jE4|EYq7p z2+dC`R#Jr5nx$pvAWx;kpD_tARp*tP9wJVArzUz&a_<@H2ptf{1jW0Z_t1x`Aalj6 zFOq8;A6iLUgRO!4b}p}TW{0L?nz5u@NNp4eK0YJ@Ng$p4t1W0!+9T30Sg(rm;fL9t zhqX+WEpxkk9+ckdEX-mi_~xH1sFB%ZwqJ&1?^n)Qze-K+o2980PoeL${G7}ezR7;b zv(g1v4O~0kq91j=`Kuf}bI6=@M~|s&t3%hfjiRm&fPI~|F3~<-35QzYqPxzws@f1W z4J&4%OFZ$Rd>b2E7%yhZUmq_FrUt&Yb{>^4nmU1l^3&|Uo7z36Awe3eKLKD<^RI6+ z5xiw>1-UCqG+-Y?`dfZW-mCG_YZiKlf@tO*{B32CIYmz8>+tk@UsQgRrY?EJdSK1_ z;H7PKJeS&bd-m2E+4ZMCZ@U-LOz1`@yQ4w+)xX|{nS-ai+MY6&^7mA;oF1gCs(LL)ua#rlIGu^-E!1&xMvlnJ$t<~3qOLKRa-&T_TRp)|Y@XS!g>5V`+i4wLXyeYoqLtQl zMk*)lwmtOw>xg|sRIAzVJKp6fg%d2c0G|>Gv2v5kj5l|UT-LJkN|w-~-!xQPP(enB zeAhNKIRH^*@29q31vvd{xs5d+ywmpzlisVU;6s(?vs z75=3BK0OVif#+TJ&Rs{Ub~^Po;!~=!Cy<9W!1#-*q4<0u7eIK+D%x{Des=zHFWs0$ zjFvbhqWELYVva}o>6NDO2pCn%<;ow!zK1 zl5|_mtgzu=P9G(@_AK*V&^k}nx5Dv3d2NmI89Dey;vO^IUwwo-l6ywl>F&!opS2Xs zV&+&i0_d^DwJWQ<>dNk2sE!svB$5dS?}-SSxnW5ZUU{hJ&rZG@>*t>5%nlF@SCuq| z9`CE&<(F3ypJwmX?L)kWmucE6b_d>;W;RJ&WdRA-MIlSV{eu0!lpis>W}$t%fw0-> ze!tP{;{A7(;qAklW7ApQ&i3r_-!#NOHW@a(!jAFN=X&FAL-rwHu}*!S+erC!jMF+= z2bS>}Ta4`jlF0BB`b>zz=k_VObSE9<``fp6@ha?Ny_I{Nk5w#c#v$D+Nba3z>s96afcASToQ`}Cq~Uo726Y5tWO#zIgRwv?tRHzbRr@xj!kBW1dezeZD4=_m0t5o-A6iKXsI60uM`9TtlFB z7Ga#oMpZ>g+Q++6^>?K`X&J4!gn~gPkyWZHof&-DG^n#HdZlW0NZqX!sN0op{zO}D zHtk5v*A$3R3`^oPRpaUJif?`4&mBCVCe%n%1Utw%ja4w}6jCQ_D3D=NH^M8XS5eFE-3ujFo53BS5(| z)|n!E$2+9q)B?tGvuIt?l^JhXqF#(Oxot7jdI0dxJgBZOZGJG6nK}9X8KrG3$6Q^U zUU#o0PgJhVcTh`UV%usSNO1=CrIJh-BSxVx=5DRMRoTP>eQ#5fgtK%RSB+BEC6vqM zv?9$_?$DnCA1?9;_U~FNt0-H{H}5{S4wgwTNKn}bOA*^Nbe=m{Jy_*$Pb>S^kQ4AA z5}Eaf*luxU?X9aVW%ep_h?5z!6JbXCZOuHew@yxhAz8_ofvxkIi1X*)p1k|_@sTIz&UDO_z>))NMtfJWeekll z1h%~Dc!}-v%4C8-Adw~nqzEErWrHF~g%H5f5hPE(x%a<)OMPDURhj2o?X@=A3D!Gfqu%aMd2-8uQ38(^RY8)e{6G+Iy#sFz)7JIjH zQ(rV!xPfQc!K`&LXd3h43HHQIo7-%>hngv`A?wpiAwiU*Q|@n7?=6PM?(8i`;a0@M zf2pQDFr=`pC%x;}?B6S@7-V3^J7h|!s;ZJRN=e~r(rPeE#}15<-5HoSW{-!p;@_+H z=V>N>8fzV`8#Pt>doL>6<#6sZdZ)8hzRkCNzQ{GVm%DgnvYip2kBz#&9mj#%P8n+K z^tqz^R%(1PF7~eisdp81MO4+7`nBja`AbT!d4b%Mr{7xC_5(Ifvay)5s8&?Bu}Has z@lxoChiIOx_U;(93kTlw1=OpA#I*T5eAxm56w7T0C?Q?7X_|d}J%+PtdqrEjg7T1U z_R~AnW<%|L@`VpMyDw;7(w1OGeU?he6Y7;}Kf7p`&7>bgNn{r^=Po5ca^H5w;dm8I zL|(9erWf6f*5}vGdCq><9eL;RZ@lZiz%n6{zWw>~6Xo1f&9*mA;zXYeV*YKb}om%s+kigsGU`71gv$btvT=jkceMw!MLF zvE6v9y?3>|HUu#QZ=_>_RWfX++IShZqvM* zyP(Ab){;LGek2eH1cFEe`1r(3ZVOQ;?n|^t9<^q6^;lsP{O-8!g|+qtm_hku&6yLL zJpn}4Urg;89jz7ygPsn<2FCz9+3e4HEgn8+Ca#B0s@pubb90-X>Tb$?z8?0@#ko)V z`YqY*uO56bY?@+b>bD?vZm-j{=Tr+qclX#LU`b;3U+ap?Cwt7H=bm0JE$6ACTi^&k zd|4A@xH1*}Z|dF2*$yCaPR93n){ycQWo08Xq4)rtXD%|HbyZXJ#5qmXbtis{YP!%z ztpcaGXs=BfaaO#PeQyS47e*sw8dg^X{UgU#!v_nRH-@%ZS`Mn(_)!Fb&%La5a*Cdn zdaQ9b=Z)H>TT9INAp4BGcL8E~g_h&551ARuH)XU>yi+N3b7OHyRb^<`l)~~xIELK9 z)aOj$Al*p`GdCf)I%4@$#luxsNa51XhUaorHT*pgCpNuAIQvW^D^3a4nH?=VJ5w`O z&SMr22F}Q?TKBQC@+XfnfYP_u`jYV2E8dELQZ~n|c;Ph;`mFJ(tc|H>+=6_4;|=-DdTUX(T`Wd>%`jI+MzS?%{wFsYaxjwFb^2m1jJKKbn{0}GMm<#7bawG zHrf1w-kdGgbxsqpA$}ONbK9GWJX5?g&LAP96m4^YUyiGl7HKhs_&yJj z^G$BF7tdh6P1kfI7mwDGaF!GX6~qD4E;HctiHIHb3B6#G+o z5=XJL-UT|xQ_q=%c$&g^ZlzV>k&V8(^x3OwEq(42(W$#nbDG>_DLWTNFa|8OtT1yvoN9s@9!>wLI`Mt(n1#u@44*putU1Ht$ z(#{meRWqE_Lix{fu7Kc9euDK$??$3}u8v3=ITr6#B!i_Sv zQ7E&6EzpRZ}8NFbT+XL6$JGlg{3<4JkD z%(#CCdqn1nuMCji;-yT`vEPukw;bHuOa$`u?xoO>;@M!lnY8x}5UVX0zNC6bk$<|k z)m+o`OI^@@m@7gjcq_`upM3rsLUIM}{*0>u=X!4q>I=OrOsws_N$%j4kGWN0U81XJ zR;Q^jK{V^DK*1+!!KhV=fli|6SnW?Dbwf2fth^c*eKjVKL=cS)I!##Jsy`Dwigy350-!Wv($7#^-jG=>4t{feW z91b+H=hqPIVDg7Er9Nw}x%EbnJCv)lFH*^6R^(S%2t@yuJpER;#1TDSeaz0mj;}SY zohfbE!E|0k3*2X7Awk>@b#*gk7q1W7ZYm>8v&U>YIZLgKs}e~W~|GW zLCDV>I~c3yA892X5QE&}PR~=KF%E{v(S5YF3XZboLaUQGM5R}#7JBvCP%c@}8t$kL zikU8O3gcioL#ZY-jlU(hovk;VYH%Gk+4Z0*01t= zqFNlaiQ;u$Qv^l4#O^^s-5n`gS1c>U;jTE%70uf{!Qt*E9ldS5{LGWpHcn)ghh|*( zsl@YE3)uE>X~^E1fX|I#n{<`6-u3=J1kjThiuik%x^G09qxgxv%aEi_aPYK{ztmu~ zSeO#cf39K&@e$KZ^3(i1q15n!u`GTcpVECo{wA6?=o1NlQ2HvV-1ZOfB9MdOvHYtH zKEQrBMIR@OD^9$$P71yrJ_vnCv3`sMYbuSlcBLF%onGGj!L=jTZHE*SZ*HbSwNa8&rFC?Wh)tn@^n z$m{Pb?x}%R+XJwNiPZEk85rCa?s`I?DztO1D$QtLxJBo zO}ELzkM`6R9#?Oq;`WOkDDDCcbsN!B700Vwi3uZM)_uY7A92z^OAj6yfHEg69?y_4T<_Wj1-gV>FGp2GKYeVBYg%W{F9m8w*of$1gV8?sAjdL8v)e*PkU%HxGyx=P#?P*L`wf<3hG5XM ze2(rpoxI#}b?4S3I7?Vdzt0|oWJM7fzT*EpWu`&u*L`2W%&HVXj)gx0RnZNJrdF2= z_HPVwr(;pz_OzE)?HbwuZzMzKUOhkXHj?!|y4x%w2F#V}*P4y@ZWr-+z zQt6mx9z)D}-tIF%)x@I1*V|eSbMD3#P+}}`4|pauWes`Cp1Di++L8MM!E^3eQ>A_h z@v-~Yds1_{%mitYZRY6v92W74vU!KNJmKPn9at&Cu(H?Ved@m+h!Cj^8-7g%y%R_|p zN}LzSG5~&_>a*JVk{h3R-S~EkJ5p(}zY`)Fy;f&INU+bgcN>$3THs4rC?1v-%@XW= zT`escKv)TS{0bm;15a<6S2w;|m9NwFC>Sz-@^?3k85HEOWKp+np&VCq_ja7 zx%;%=7v{qgVfS3+k_p-#+j#H4o;|tezTMmBIrrB-+=*a82_zA|^5!KXYtK9Dxd<2} zlT4VPVj3i*gtD0ggrZ7jNJ&H=1L8qG0Fpt8@P&;^DYljRR+lu|Ec=l@x*q!QbExS@ z65UWDX}hsj6(ix;(3uHMS4GBeXT<~AdzP_)o$1pK1@`ffqT0icYgedyvb8w9DR^fw z@H9?K>Le2HjMCT_xKqYIW90Wm8_SG~*EG}wnl%fGAzgU*)nDQ^-dj!__&Gd{Z`)Aw zKJQ+vEzA=^S#cc&+09mpd#lH{xDx3q?$xL?>TO*_yL&rnJpHVIXTx=Bna^QI@7J;Z z`rTzbpiSKmXKE}jnz*X|tC3Mrd%?sDy|x9VhTY$%Q_%8iS*%2%{QLIRe(J4cE@R65 zG-{P2zG_>27OSZt(K7~Z;4#a*c8bRkBm3K)A3{W~Zn-Vf@n$WROu)t@8bn2zpF>%X z`plGt;s%Yx_!3H*R=wdC*^TkD!>6_`wp>Ww)trrQS8-mc%-p-Ip2+<@0{2x;b>bWs z(JhOip1$8f)8O6gz){Kf@1h>tR!Wm<9-VdZw(lv;9*ZQZUD|iG!1|EdSQ#XOPl+Is zd~(>wL(!~+!gUcfCXcCPi7HRKuJQU;vF`7c+OJO6wc276w(g%u+Yg3v;~kqzuLj$B z^ZVV3m{G2lBRNCU?r>GQ5hRFaFNYC~fRpY+N+-k=49ijBFLnFUzE1w^SyB8H^T1O3 z_c2tJe%f96g7*y%l~}aDIPtBd_2k?g`cGa$S(uoJ0uFl*x7-8Y3mdwKuIEzV*DT4M z-I}*%H=W5lm%RJb1s{YzDx)v1)AFi-g~qA$fV@K0W~Uu1bP3C?OD)Y1ar<@lbUvc7 z&tnkNO=N*8JrH6|J8|Rtr@=XjP}hdS99@)E#Q{&+)F~#+sEFkZ%+Cc>z2X;4#x_E7 zg~Tv9S2m*?O?JJ@hlZ}uq)f!NTtl>18K)aPAjVacT=p4#f+5#&$`|SyWUG>Qh4~%6 zJKxvNhE_dbYYo-$F0B0``IA=-^_YDT;;KEesP9~)^H+7+-{{KgmPYsADd#{xOWj># zvw7>pBCD6(%FJ8JqdyWM2!KH(l6(lpd}cN3s!@U4->kh8 z3CkleKy>EMH`l}P_cV+y@9&bDt<^E_IoR5JREk}WhsWXxE?4bqGDtk6FE*sZPD3)6 z+Ixxg3XRx1YhS$MwXYfvyfkzRtpq4IpV&WmA%^7HgQ#UB#f|g1Vm-09gH%fzk2AiW z%?o!&q(a+~G^+z$%zO8jthO-iJ_T(LW)DF(uW2HZ#y0}CCs1SXHB^Q-gFYT|`lyy- zCE)z*D>wA{K!b*EA=JsDuASI*nj0q zdFbVf zZOq7r_4Q%if?h@TT;!(yc_>lM)pWBJyq%Xx0_)X z8O`Ci(;JbdAv{={(nxfO^Qk8_4}1KgH{SKimhfs@k0c@nD`;%K#qNI%rr7<_AC%jFCS%Zq(Ws2 zVd!RUzRl%`RkSyB3~4Ugdft+&$QNw`Co`N=8MUf5nC`y4A#~emy=36MgLfCIT;??u zqE9nh`ugjaeqQ}s;qExePrCY)(YlD3lNu75Gze?w9{s(~pT7I~^X}ff6>n54Wsri+ zJ5jRgWLqq1Y&x9oiP-`ld7?t9Z0C50XpMay8J$;KttFai_Q!U2whQfoB`<{8FR!;Z zA$h!^z=+O1NJF{v>T`WgdQXN++bD0j4FS)0z!RC;Zu;53a@6$UZ^4bl)7umwW(fzE z-iL^5FHQ$j>t|mxA-E_+8;zv`IgP89+oi)Pbnxnx5P{KWqQShMxy3ZGbTJ)h5ZoUd`*?z&7Z$EwT3F5i{j6ie0OziwN ztSI?L5&P$v`!rA9ab584)VeQpP+ySl(sirX+uXjVikK~+*_e{kCu^k%7m&nRwH)4l>`Q*Y0sKWmQygQ_SMgVsZv|E7>d|bbB4lzO?M(&4DZ4 zsMT-0VN!}7ce`cUDDIr1_Y3?p@5ggI7l}7rJGSjv2MtHCrF{r)oN|N*c=ekeQa7X7 z;m)s$7=Cw4yJXW@e}^dS2USxuz4$v6-MMGsZFq|nc9(t;$ZKRbaRx+0R>Q4#(Yi3y z32~k`r^xrA5Ju3$+J{+hR@AU08g)v>TZ?$cm!PDy!px_xz&R&_7po6@_4iQOyR3SV zls`C__;^>CyYup_GH0J+uy(LN8mDwiXHKLAC@=&`AP}x>!}Tx8{8QZVc@n=@?Wmrd zA}V3t0PvqX3AAa`W?Q`_D4?Zc6$DL(gpgqH?m(nyuFMZIQHuJtAkv9_(ZocP$w~7^c7q+qM(Ie!f7{1_DsfF7bR1#^Z z#~TuR+kRbO#2I+XbRJ)ZG2aDFVEsQ~c>}p!jhePSM}&{oXQ5p38xzEWPs9`P1OiC- zk_aS#NF$9#_2?ws#X083!vm|`l}eP2X$EiJdiKd`cY_l_rnT<|5)I#vd0@n%r=5dt zmTWH5S+AMRkiu&5#$=Zs5a}_y(Kljt&d%dDw0f>JO`-yL4==9wWb)Qu$KyWE%`kfI z)+)^Ojr`SplW#5X?$oN54|q9v>y}x4k^Fof!2LvEv$qQ<)^XIjATiO}-HsdESi;@? z2f>1mcWoAxV|lK{13xN18|#jjy`sK}fp>M4j_otq*rhcf_9*=R@-?NMgnVyTtAMWI z3~O=$ueYf=RP%e>oDUP1@$Y{2?VQNG&d)Z;jL8vv`Lz3#`*m}*S4)2y!qaHx(0y5P zT|6%ZQI>PDFEWAVlH+*l(LSwpx9W|3ny8gd_eW~ZKDDrB0!btiegqShHoTVh?D0~u z-ak}LZ3PXx8h*(HWr~)yA=%dM5fKQJ>O3j&?WK82u5xm&4s=?nwn1czRhhu#OdPs@ zuzSnyU9nX+)jjX7lA}T9Zw2rioYe)Is_}J!*J}0)_Q{q%gW=Cr+UFwS;^f0KPQ~|9 zS-Q!tee48zYYB5|$YKdEJGXEhnMKKmS0`&rxzil4(qj3ax-{U$+w}K-Rpz?#ue`^6 zLyI*nxFzVC@HTywMu<1Ibm)7M_$ao7VGb^-D!u)5^D&&^Ne#Uz>#GHkF6wIB#=DG( zHUtm=O5yd61d?i=`Xbhe#hbb3hkZLPZVXXUr3R_xdSK02s#wsC_1xj?uVD8H7uy~k z_fKlp+FRZh>pi#LRw?x{b?&+o;P=C@U!d0BJD2Bp0?zo1hs<`2`|rEQ;(p1tZ-mo5 zP|rnJUM`utTQgRK>LurjkW)S|u*snf?##WIoS^#>Hmhiqw7kf8zwJG=w>1#QSsjwihr!gL!?3W7<4%E^r!%pDn>X(>cYfN7P zNd%BcAeEE#ofEQ;fKfq0y<}XtQBSxOg9J2VWZjj?+;!eg_cH>W>94KdPp>! zT=rp{p2o_Xcyo(fC>=GWxN4o|>TAca^H3PKv$Ce1AvNV^Qyu)Hxv#u5YmGNDS@)R@ z^ZA@k``r2S$^60T%y51_w^1*i4Dpqv5J!mwl1M(sk(ixbm}K);FO59B8N*qZn}G4` zW-XH|1MXFtVOiec9iyu12T_fiepxQ3Rns~@hP&+Nax}pMH`Tv2JpYO9K5N0U-`~d2tyft^Y?E5UwA8<=*-?KG6aUuvLl&V0*M)I1Yl{d9? zcH$MM3w$CiV7P&=3dxqAzCKlAplq|SdwJW`YVO-c!cY+AF(J1ye(ZIfIGn43UFur_ zncT+0jqsElqtFyLF_?ht!FgFKzEnUb<_FjEB9U@N)O>HPWd;+P438X7a)Y`Lo*sHe zYh@@7(_0|y$aX%?rj#Id+{(zFUft5GE(~91HEm(-CK{rvb#T6Q%d9-z2=4SMy%OX)&m-@*<-Vf zs?}4n9(_*jly08X4hUv968O{J+u1`w5|rCcs_R4@+m^Md!rR34;y+Sf*%W#*6&P65 z)urhQd#wku?#YK`&JH0`3tMKZES{xQ8|H2m^~(ipy992Yi`ler=6{# zuYLM{5!PPpz=>(mJ=pkRJGV>)8_^n`-I-1p*D8DR)?I2xOX-AFBBGhKyIIvWhgV2L zwC}{!HD^t{_Ns>vfg3LFHf`mpFTv`+d|r;~SRZSk)#FXlI5s>5II^~LR^`mGrZfe1E3#P0X;PKiABLZY)-CXOkG*Jl`U!aKH2Tr>e^)DD zPTAYO(EKc?XL)b8eM%Exd(AY}5=15*)?{-BifuQiG?r^+UEcfiMsrv#1rEf{@=iBbxVA2zh zN2lFhfrnivWV;ye!jSi}s$grrSiO9k5qeU-3YB0c3-$kZSek!>f`Oy%Lr%-8YK_^iXDdmK9oerXIz6gM zc?Wy~f(v(kI(D-MTIN5B`h^U{Y7)Lnuh~6Ls_J$A4oZ95?v-H7y>g@sd>#$3(*^Jq z3q53$3>>&TGWodAUhvC-u``>BY@GhaFihH4NU>S_#>BO%$2H-?TlX677wY@V(k~wi zSO!oEDBpRBYZO%D%^EpYNqMfefNO>0GrMTe-O>Yim3ceLz+Y*T)lMHIxuMdx|e^PI}-Im^!duR7^xrHYf=>EtxLTCZu?H?zGv)nH@oq4F7Z z6RT05T(RF_b+jA2t%LE2Xg7;c&yB^DRn<)a7%VH0{W2jQOh5*zYkcPB4?>I(G@Eln{1h4 zIr1woO$pbQm>c4p+a{t(J|s~COVd3FSGzP;KcqHqL!siyte?8Cr7a6p9e|-VdltD{ z*YoXF)Pj^Ej;1`}EnAGP<(kMx}mpkoN1lA%v-MED{7d z>b-H>g3op%_@|%0KHPz?!M5j_M`-r&m^PTM2+z{hWaa9Dh{K!2)4tzb_U$-0Fd=m` z@XO6YAhy2Sz=9-#_dB@ew-K$`S-KwBm}yybAtL380FmToAWA^UQ!w59=Tk(22qc0} z#4)zC(D+Oe2nCTfe(<_hsr2`_eu=HRGuZ^*@TTF>suFR!%B!yKC03lTmoI=J-v>h7 z`bzc;yJ5Vm42QsWyJU81mDSIV%Imo}-3{l8xp!l6pJO4<ig11IYDzR~8!6gfpE7mpoxKe~Af3j-Awz+B?k-Q}BZroez@mkVK#$c@vNf-;z* zXw{n~PY3h_kbbM{?Q_CwDls+f*#LE96YagL3myB?eTBwL_4sr{d$Q2;#<}!w)7W0@ zxFYgfvG`=|A3*ST7wl63yHhER?`dyW9<$5a7h&Xl=9=F03i#R-JF1_qmNC ztDwAPA0R5i^LNIj(Jfkl18->M8%d*^Tjkce<;=7ksy#`CtE$?myvp4IkJAlpTm*Py zubzwO=nycU9EO_La3SrvC4xaDf(QhW*@`y1yBN*~&F{N2Wl;HJdrKxA5*5r28&bGC z)^y}WR0EMIq~pOE^89a>v@~0No*M3pNKurS%MalYRjZmB)$GMKa1XMPdvh`<3EoqJ z_p0D(+;v38-pm}xPf*fd#{0suM}XP^JaY-g_Begi`ccixTlhQCuQq|go zuq;@y7dDovQ&#!{cIzPXo5MwBdkLJ+Sor-kZu@)P-jh7ap2A_xK6N%=8SW$6r<5KOYqa4Eg9952X62Lrb_%2j-C2B*Ya>p4vn^PulWIu&reA z^&ATye*<&Gd>#kbF1^{`=gzzP_WGny0WhW%uDkXPMftO5Y*?ptXVE5PoYAR)(yAr9 zA8o$%{=R89$oN%JitQi3WbH-nI^2FaG@KJht9t}5rdAnPj9u}kiQKES#~KU1&8yXO z5=z^_KJoQdMm%$SJgEHGnCnJ7tA4#aCy*k}1McY35%bmgD!YW|;h>Kq=EGC9Ry2+0 zr$3smiM4qSIM%ecGd{my>lkiu$mg)?Y+I?Fo+AMuF{XRYz3J7q)3cG_hU;D4#?|Pk ztn;BGZXOlm4QH}yriIdMhskX5S+>hmdfj|!>mwqBAO<;9|9D>5FPyKyZk*xZp*PWRVmszp()Ftz=0F?Sw0uh>81o@v=Vj6IEwk~|%`7g~J^NNOmv;{B44(>UXW^Ve)mj4u zOyi}a(sd3k~J-7{5p{aV%sw-GK0H+>7uLR*dT&vXMUJ0}tb4bS!HpS+?2BaTI zv}Z*#snRM2vd#m#po#)K2=fz`+$mHDKJd+(yJ_o(bpv|0wbP>@QH$=sy{KNB$}iYw zkDKb`yw9)06)I#2J31nD_*Yy6gT{EfGgaDb!qLc4i8e*&vf$UfTjsshSiR>NtT(y2 zZ7Mii%}_fNXz`E<_oT~n+tncuVD8YX(UuU^CqBEa{F@xZS~~*uWvkgs4Afpk?%{qs zMcu+gOzT5*>ZF?$}v-iObUAqQl z=UUcx0>zEw5}K3d^Rk28#i2!6g7jsqFkkQwE&2!ie7{VaWRI@d`l_!}r$IRE{-337 z&j#rN6q)SyBxH}U-bcQC2K1YkxBH%DpTj=43u#b62dSX5O)rgy&c;h2-R$Bbz$K(J}aIGpup zUi6!k(GdmiaK7c;s8CEGv}hPXJ|qxEwQNGQL)W=5!(HAW_noe0!cfQ6`|zy%jJUuT z>sbTJnJNihh3(*#cde$GA9>jeuvp z0uf|P!cHOyEZs84keg(93 zSngA<(T>ZbF))b$7}O)%b}U!2w=u!RbTp>SHRsHablrt$-u%>|-=-5STPshBp1ed~ z-#2QftH5shw5hWOCu~r#2nas3W0Ls!MN7!5oKBOh88=)nGUbY9v6~#4NJp*b1zmP% z_}2!*)7FNzO)qa(H_3xB4;c4i)P>qx&4a9pwuY_?&vZdH-r3~>EqpU)uxj$m*L=?N zvg_ljf+9*{3GljVjY>>}neYg=%adi%ikK<5GxYc`TJ-nIb}?}tVD-t zP#&YEUdkgra@AVuj*`7V+p5>R?^aHync8aI4V>J}A!WVmL{Mn8?SO0EQFw|&q0M5c z$WxOT#|FjRPV9(-&kq&XqE+v(5A=ai69TBv;;4H4v$Y&+&Id5y7{W>r1Th3~H+HhIj6Gsp2&$BS~L-$IBxr<}GaP(&4o* zWHEzHkf^_vINNNS>72u)l0YDme0)L8eDa!M7SWa|O@yKnc-y{FjMb8U74{i=F^^xJ z-8xJgPl%@mWm@%q_7Xmwb>fVqyD%NphQ6r7x>8}vFOJPU>}-iH=OQP!vw5|PV~b4< zMP08(g@ZBQxHB{_Otn^e_s=+c%B$`=Vn*Q>G#Xpy(AvzN&i9MCs8|xJH$%+H2g&S@ zGu@vvxmGo!>*Tz`e9zRSeMk2_>o4?Ss-K?_t>4moz914;Ogkf_Oua;-2JXW|woFl{ ztG5I^XJmJqt!}f2;n3RA8iDLlQqVAwUsFDaG0FOHI`Rmk-i%k?# z417oj!s(%^*^l&Iw|F@DV=I}iswR=yd9JL~+Y$5F*bOMDQ;u!t)fG;#QyY=F=^bj0 z>1oMmd%oC3>Tl>dbz8G`#Fq1Pp}xp3_Fh$Useq?Kl&!K7XmQFE@7=@F2=uvj4#K)5 zGJ8!`wXX8{FRpgVK`78@WSFa@b>jT9I?8%>#aF4$zm2%+l&^tz?7fl@KJkBLx7*~b z`IP;I={3{mQ>5Gk_pn^Dn!PJ+Iy)~;jPk2@9@VHY2j|ey+V2_7@oN+j) zn@U_DZiBK{Ofx!~nLO@zn0)yGAuhU?z24(yDJU1`^^Z_6rT+uHo< zOkWv?01?p2pti&65aEwSy3aGb505dgz?xEk9?y09yw}#N zV4Qcfb@5`~O$F1lWgZ&Vcc0OBr?FjXw)<;e-s4{Tn9BqclPl4QFxn7{5-;x<^*gyI z;@q4Y9RCGZSupb>S07oL2?*O46kfEMkQP zl-I08Ot762`GQKs#*^?B%1mstGrU#%+v*^KKp>#I9B?p%n&r%|2Gl!Pc;w7P?N*w5 zXlOQ}uhP}x0-RF}5~+N4jDg2_tG3kE*0q+aP#EEItd5yig6^nE@n~$9Rk1ev%2U}@L6=qK zaqvq24C*tx@l__7@6cYL)?H-7Q}NQDb!T1lw@Y(ma-!kzSoi7(Oqn5(5FmAR*CpSR z*GgNoA21TgTbR)eXw@;6Ce!o{h;ls$-S+UA6k{=bA<;`qOI+$%&M|)oI%~v^(=CF+TOnzI_^+O;ACAN z#9-W%^`aM=v}k!qQd2waUN7Mes^`x$Z*rB4W`(61Yq9aG-ML3t zx|OeOrurqU=CYd1St7w34<*Ht&O331$y-CRskU<^B3ALdys9~&K$Ove-zD3s6V6s} zPE?3n+hbG~IZ;=kVrwj_rOxi>mtOq#GYTR|$dwWx#E2#vBQYWo5J@RVM+L6POip&C zs`x8avgnC0bcWco8#3;4=DTMu=&kC_mT(+tI@+?77V#}d7d<9@(y?J1lyh*hF6^ry z$Gw5|I;EGK%I>W_cGV|TTNY-{h#W(H7qx1qBUDk|gIdEkg{F|TRH=5gp|JE@Sxt)< zVQqHNx%R$#_ja`RUIGq%H~OWocsYq((1&K9@>@l{qYN4z{@8yjzPRyKx?hz?`09{; zt9>;*;Fq|~vCWX;%g1^hMJzl7gtB6%<;U+Vuh;thEg!O6!CD^Bd*7>Vblt_Qkc!f8 z)~_BJuHI>y-#UB;DFaRICtkGF_wQKvek_95vz9s^w<>~Vh`d44VfKvR#^yBYsWb3<2 zQ{7ik)7vw4q@|P9#daS&aqK&O^UBJlf~Y6c-~pZYdgv)C+=XXy+cNk=Ry8Nxe<}vr z+~+}s2lZ~Ys;MW(7Fr&9Dfg$WkO?4@@jbNjPWYqVvOzB+NNcQo7*iVKTx?R7E74C? zq`px_&b3_<15UHYy^)$aj z8O{wE6S|p?Rpvbr*N5+2!9F_X4|uhm@S2~ly}ogJw9Cot`h`{-_l%T2jtY$0>#T2a zTO4_BA`M~W^sqxG;cILf_b#pL_Qjk}mFjzVon!mLNEYgYWA~L#c5EwQUCm{#DcS?b zHPTFN7mD#Zdr992zM}S=$8@k_YmLtDhKI# zUDSN#HCA4=g*^9X3-+hhQa$Dez~2FM?V!_iFxl}Vjc+py#alPB6;&rC`)a9UMR;$M z$2W>X{&KTViSn>(XhK1qyAeVG+mtQMWU$2Vnswg)Hqb@;u& zEWwxF@UU_D>pcB3@UvDONzx)4>!?CMCwI~&rl6{4NxyX~0OH@fky0R@Y8c2^Ab?MS z@fQjnh)VA6gi=un)msx$`ZA*N+a;|=TS@PDbVm<*cUO#SRTz=ouc4{z+~CV-SeDaD zeLF^m-Q+t>ZvCBI`(BNq(eu;q)bnjeuUPzFo-2t<)-BnBq>tGBiXo)}&Tj9K!&Q8d zR)2jN$N_{VjD5?!wRbk$joqlJ1B_L<4Ia|!R-@X%m z96-LxPrIoTjRxvk!*_nf3z=KnAiL>;3B-1ZQnbqB7YpoLkx=aDnI<$hF7;DjuH6_q z(@fRYLM2eLw0vBN9<#w{BTXtegXV{BWEtCcK-H!#k-Hl<^co;z}~ zFLz@-W#EMJq~znQ*R{j7`*cm;JiAVy5lZsm~V(0viBbOQ^X9R9Wp(uoU_9#ay|Hd6ZuPojO>Hk2a)fz+tH(abvCMk z!71tAYgbHDzOb(Ud>D0jxYxppja}wmeb=ZJ!BZcxnp4e*&-a$WU2MzYcjSfEd5+p| zhi=>rRNq?ofa>E<+pGazTf4fIT<)C5!q{G1j4?1S&0D!-8+NI99;4jQy0mkLz}5OroK|<9 zdkpNP(wk~Jx$*MC{nN+uw|4x{?L-4l)+Nh8>JpYy@%;+xY6H*5v!EzovNK%0A(9B% zzA<~-(Uk2jy{&d7M_2aY%iDsK;%Ln@)E<1y?2i^%`?Ro^HJQ8Zz1vd$TZgJEPeW_SO{mNJ*_x(is9P{Z%3~RC zd0wtJcP){+8#flGP<@*VZXxbS+-eOyQS7(UR7P+VW+_1MjmHC-s*}yIswwL1fkA10 zcX@!mAwRMl0UTb!+r4t@VBmSt zN`WDls@AHLB)iypqtc~fW~Fo1%cLg^H#+jUWfjh>5pmr~1}c0OV|A6j!&U(AfdKD? zcSBl>_U7lEj^uB)$l-FtoF6olcs-`D^<{T%=_%sm4Nn!;wsTrLc0ux6&U;1FmQK%L zuYn+w@v}gK@%iIYfd`Avi7NdAA2>xikj5gz#iUM6XpS){g-v~!H0B>|WHqNndbP_s zy)jElhqb+Ns`I)qBj+vY@~_`lzHn4c28-PQBU(7L<-Yh>H%@Yi&qOLPE*!sPxJ(x0 z>ql+oIksqS&@n$c@*zx9LZ^FX2bN-Jd=y-6<4h>Lc#$j(2_>0Q;Zd7hB4nJZiJd&J z&v8c|!pQhgM7Q%F6YwBs$bQJk-(P`p8^2TDHY~|vlvi=9#c};Rf*1KxdmQ)ZYxP8g zzcp5)CVFqyN7z8n?uFLNit#*4pKWNww4R}|3PVbL_2$KLpD#xI=e7e?PQs>*Za6{v^5ZxBDOs;W^nI??)t9mUf6rBFszH8roctlX-%w^!b zoQcU=O*-0UcdWO6%&a2w(Joy{-aIJpUflQ1bH8+LrU@pXikXsWpEWL@L-WtAs8vO0 zCtXlxwA9`YPu!gCr}KQ4QZYWqN4XTEId+QfsIF7)|?DBb<4PoFLTM>+VHT+KJMxnVpSWh#1Q*2 z^!z@k{uQNmNA(se{Zs==ji@i`Cn#+@)c}*|SW1}-YleV^-ScMOf}D$;1fO!a6is9J zpA+g6ewsHC?@`T#xAHgkrSnVHDgEqsnZ8}sy1-EKCH++(?>W?#d3a7w=Xlt4=(5+| zi|bXM?owa_2$bUGUOsl9tAoJM+O_l7F<%lS`zJlu!``csve_VzrX>w8vp_g#ajotfnCs z&hHMI{14S;hFzJZHkjpIHF+Mst-)HMz|-OgAo!3;EHqfOVW#Tfktv8X^4t6E72`3M z?e#p$opG(vJg?NaGCQ-S*?qQMc?~s7=h`>5$)roAOAy=?GkySUPRF~a1c5p$)YSCn zB~z63b1NrB9~UfkM)Y@OrZSvfM7_=lyJ~j$evDl`%C<{XSFUlTH>VTBW$F0@D0W6_ z>eeCRjvp*B@-VRGiWDJtSB7HeZtC?@KKq@>L+y}VV9IrQL=*_M zHpMEP2W&i@>@?=5>0aea?d@)LX|bCXS2)scovD($Z5z+CT-DCd(S%eOi#$yX6x}(O za>K7t%X^mbD0ma*x2y?PtZ477_c`+pdz{|>dGpTAT}4e)!BtE_n2DxeS1@QsNfO08 z=ic3X^VQ(Q%)TwN zr{X?&Y%#sAtGWt&#TrTJ<5jfdPJn zi) z(jn+0V{|{r-jUN)HDRqm3g+{bXWs!?LYsEZ+bSst?%dA(xoAMmhLPR`YuCc-bgSD3 zJ>0$KchQVJ#jU5lt$i>8c0OXh&_M(r5(y&FO)`bGpkGAWYB_C&(wgDFH}1&KA7GtX zw}KJ6t?!+Bs+8Y{O@gV&Njm9vjlq}QkW|e@UbvO^@ICI~eyZZ^AuYcwtFx@uL>F@3 zt3^jpv3lm)c%?mRde2<>D!B+q(Q8Gh+u zWkt?)MR(o%={>z!Glm(wv|^cRpuDreK1qDevAGC>LGkeTI#$#!EvIOE_rysd2LU=-k9%&g7CkGnfx||uh4hz&k%Z){fl?& zRQ^(_tKC)!xy70tR{n&7L7Zm&^h@sC=UsW>wXl0BwX;8N{;t*AS-F}*K<%md!s$nM zj%&l6Uja*NB|<40sE@OF8W@l{NFEsG$%)w|TgtIm%`uhNZl?-vadZ}p4%KWc+%Wl` z9{le*=D2Lu`JQRc%8I0_DygFUY`ZUX!+o7$AAme&?_8lM%h)b{nH|+}v>wcn(_GIL zLYzcl?TFeKUmo{P&j>90HCA=MK!ZD=o%k~Ey5k>Z=bf=ueLK_~;W*y=SoOydtVepo zHn1l|lr}zJi4MV|kaR_Ol7` z2e*Lo_4+lQftOe*c#nnSz7}JmIiVYH^|sB!t?;dZ(1b!TUu&x^JGdg{>&nN0@ESn` z5(z$~PK0<7sp_vvRBy}wYrGp> zbsS5dsQ0n`q>w=b5`+eQOR zzU;Q)euHr_*J=lW5+teaWY)W7Py+&*!HsGp1uQ1^pVo0pV(-KeKDb#=Z^VVJB|W_DY` zLTHv*f#Su71Fkn&Dm#~%h1q9mX){&?-e~LP3ZclelTL2!SnbFWOMbmwlP2?br>?D> zDx}sVH_J^-RfCtz{7DB%hZE)>Wk0jD>YcNsF}QgEi^d zRFIw0&t)9be{2{D-B+8Pxk;f``KK1vyH8_ks*Y&tYG}h)-*vH3hkHfEW~PdO;~P4i za(9+l>ohJ6QxKG_BnV&K_q^}?z`=$M**>evxjl^m7k505Ej>caJvQ_$>FZlBkwk2W zcM!t1y^%w4$!!O&ri*VqoG^K;#N`xJ#y<6?O;ZVIN*0khWsf}tn-xA}+*?`HznUA) zTemSu4a$0g4DUtkX3#?y?cw{`JtWXeRsB7^PbLDiNli{%t0)%+U2OhAL~?F&-pw(D z2ifs1bC9=e`x-xZ2BF0Z8r@F$3MI;EmB;3YVs6Z*l2QHE#55jfYkDI(CPRAiw$Hkz3G+g@so zaawvY+lz-Xn8uOFY|GYNy`ho**Q^=Z6>901XYJtv%m(jSaPrrICsaO)4IS+m^|%bb zQ)_o)MAS&_l#ML=E1Y#kWA?7#=KVESRpoapZ`?fK!SrzXhqx}hc%{8hw|lW}@&yfU zdkDIBMMr8KhoIio$-gYHuMg{C^r{sQ1|g4_14?4?hIwebQ$B!X)kIUs@vnwgrI zsfeiOTkGdL_gePsjeD;6IB9VXT{RulpIALRTfeON23t77uZ(d5ZO3RB8AHtB;f}c} zXo;G3H&H~ZWF!UMoYIv(OltN#I8(eT_Z=&~@w)fI7~&t%!6;=ftuAomZ%r$p4f9Jm zX4ZNKGkmK1$_!pBw_SL#*e~Xs>AIJlMV)P6GVBMRSSy$68OR+R{kPH_6X$s_BL%o@L^dSBV9&{&66R(kzLMZJgHeKEY>hQat| zd>$0GhOjsk51^i{>bgtv$Ky%RuO7Q9fsW_BedrPO3!Wj$rlZUnsNI2tbD`Y3>5PM( zFJD#_cJpV;-I#5IpmVI7o)g~A>4_cS?^sa5u+BD1W-%+S_kAqQ+ty@_p}Chms6j&K zZ#8iHx3*fD)qQog-5_Yt%V_EE0t!g&jgH z7>JoS>g6k$yg% zF9OqBJw=vstcxzal|??^hmXMcofVHr`?#dj-1VVCI@$@=!Mo~@y>>QCA63?5vb(|w zJ|qx)`7EXwrJSMobND{XJNpDhc=Dwnsl2X*Wb4U5%LfC$Orw&?(J~ZG(UloZ5Pa8} z=AP`ByxpbS;qd3Re~6x~PsWVapQjAQa+1v`DI%v?Jm%;G-b9{f8S^4K0azk_QBSomOb_U-SQIM!_0G|}#(P>pbT zy?tjvRY`4it~4gf0Nlj7X2mhy0aS59@%FjB?_IIX5ASUWwHe6W9K*7_M|wjA2`6?^ zHMTJYF4kDYs&(?;1ZWIp5DI6{o}P8i{oUK#CcNzd?eMy6?-nCIwab3*k6g}c%WEsi zE;O=aPO{fkd}VaC?nvDsxA@bNC=fs@n}P>i6I?uDC$^F@*26x|V>-oA8j^Zuih}E4 zH6}Dt=`rknLHQhZ7VobUdgP$~j3}=b>?2dL98kqtzY2Rf-uLIe zms%(poBCz$$F#nEc&5r#b)Merd(jrVF?RHvo?pVr7gVZq73(a6wSc+K-Q~H@j0c)I z>AUq$L7RN+WP90I#{ss#88o=arO4wP+7s;I9-B1I1n>nk@h z7W3V_Zd+oJtNa7K_GjoD_qFN#MUnQEwA4Z2zJ{0QG+y0^uEY&z)HiKV_O_P_cij!v z-+QoybMoEeb0bj``Vu~^Lh$Fb;}?4gjowR+aDseEGdB<=4m+BmI8T(vZQbhcn_hEN zaggtR6b`j%Z%y^Jm=87=g&?YiOT!qx8hU9J>J>dn1`c;VDI-e)?z7!$Abs3^2jK)+ zUFco-;%l!28VvQj$dB1~+;XDBIOagFtYm!JLrF&Or!2{B>FW3{h(XG6p$A99i+rk2 zRCVq9-IynB<5}Pc&({I!+@}9Z_lh`_)YrMo0BT&jzkYT0G6AC?nL>$_Mr5fmO)?~k z2}&gRkO?4z;z`g{x2cF`8MfAsdW(Sw_R2(Q>i%IFmwcnJUK6_{(>1P%?-T>{L_^ z&ds>d(gvW1uidKiU)d3omCTs9(BhPr-WgAMWG0wWg|kV|)3i*tK79dSr8_y^?-}RY zBO9UR=~H2@dl4g;tjJcg7wh0G!<0zn`WK|aOke5iL;j(Ys~uu4lIog7Ju zzPsCZeYR&|W;cUGRN=j~SfEcc_GZ^o2oMM%PW{)FV9g{QL_#?s%C@%%1%f%kTx5DvKOh@{+e7MV+Wq$V2B$M&4NhPZ{PCk9aeCumE_||AG zei-2PcgA~$B|?UFsu#JK+wpeGfeaYtO4r$ZW6eW4-IGSft+4gFtcBonU{nR=r+jGbmgW^PFG*%dW!u2}I8uc3FHxTf9M2 zDLJ)R%Efr&?ipj{XCfr)4IXkPVU=iWw90UxTX!zZyV`h1Vh?zXiftOJT$>??2LJ*x zW+d01{d4u@=dV2Yz5DB}2!(zRosV-!ylhCD(YqFkbqXYgb5XNO;KuOHyUl}bQ9-E$ z%|_+iYd|s&fTZHkGWz@QJ*cXBHoQXx`qpG5)kV&QEGiB|Q1JE~o(TIaE^*Kh8Mv_| z#ppiC2+PiHtA}lB=FU>h(|r0#Xx8lINe7kO>#tr|<)AY@xO1Ar^M_H$-q%*CPO_rk z!gTl62?T??E4`9QnQF0mtG3$tm(^G(2Q#BR-BUK3IrZMfxHds^Z>}f<{bAVmqdQfT zXA3?pza?0D=;QAq`t#-S_(e}WTj&{ceF#ycbZ|cP{<^KBA}S}_@4;B3se$J?hC2Qk zr&zXNbrUVHhPKWbUd>YQ>T2I~FKQDN7lPQ0vF++CxnZ5OEz{k7x?+4gK8i`0fyFBL zHLGJOU7P-b_p^?bxW?rbp;ZUDf4_beHt;jE^t_}mSW`X#GNf^xme~#^J0>#P0R$3H zkB_S#0(kg5FE6J~9CFh(dkOb9`sch-_IvL19$9?byi&{Il0FQ+p>3SbsMR`;?%Px= zaVo9vcAg}4^#`#pXi=a+db`)LustH`V0ew{19O~jj;9E zi=1j}H4kKiA@%ZNW+!L52OFmC)3bdbJ6}+1zgAnNft=pq)loPz(g^u-^h%T0lJ@cC z@0j8+8vRY>d)$tju)kEc^WU%=nbDfc4>O_D9i}hz6MltI)z}~4J49CJ|Qv~!U_SADG-8Bd9pzSkbWUEVc@ecN9a!-6+*RK zbqA~0rb_Fp%I1E*2`+65L61Ew`yY=+z7bYTl2-F|>pp5ZpMZg6GBDsFFji8ERi#z$6Ygt0NX$$zlv6iRCTj(pAICF5O4tr(4_R4xl6Z- zojI?M6_zJ6wuJGkJe{`n{pTU6TZqcgQFcF2T%>sGMtj}vM>XmkKsVHClqFr}R{1TEwz&bTehu)PF^d)Omm(sOVG^*U9;t^sPdL2jcz!hWcYz%;%XfW5 zT4pt#fqRJ>ZVy?no!%{VCAIf#bU2A|n2`|ja&L>w)M<>OFqtfRUu`RVQ3{?8=Y^45 zjIs7@iBEXz34Wah_Z;)HKRngvzqLcwbvuc$PpMAztS5vV1?;M1$j#MHdufAYJ(ufO zxa*H;wj*^A%4XPx1Dln`wOXYYG(UW}(9a!5Z$+tbSpAh_$2o4XK>R@zvN({(`f2V0 z&P*sn$knumiE9KJmjE{pdX=@?MwGh-v$Ue1%_KSWYn!RKoxOP7^DwG5;~P(&S-tD5 zp^zSsCwxFi9cX~I3Tm#|q$k~L~%s;zGuyS=Qi`U{7<7kiGI9L1XKz2u|1cx&{(#@TME6?jFmTeLJg6_t_oB28Tpr-mj3cZxE;Z?Z4Tn znx#6`uP@1vO|!>fyS+y%*W}fE+l>)uFNo`YK1#i7>|0g%OLMY^YAsOm9!Ziea8-A1 zZbfcw>pjveys^c(O({~3d&n1hvz3A~y?t5?q0=n%Yh1{#HP-PF1iZW%qSv2bl_2~1GHYdb;&5)ST7L(TcA%34v~zf=#U=3F~knxj2F z_*`4wUa+X9a(it>2V~l);Ow!_gS5PyoH;Xa;TySzTEu8u9uvEzWacr3QW^)*_8U_D zFmmemr;<01*XrwYdA-z~N}?u%plvLBYzG>I8NT**STgS0sOr0{{KLuTqJF&^-v@r> zf**>tpzJ9vtbL=H2d(mLjH-yARY{H$=k}{GcR3RWebi{nTl;;r8j+4rPCRejvb8^W zdBnO41n71=J`rNwzV+c;L3L-@#l>F`2tOZ%tSvbSIp>Ei@?)DeEeCzs_C3uqw}UBd zpT4TN`%mwwcKP2!sXCmmVLzK%9Z>z?s8QBTjTrOYmDq;wsC%gAU|9#DX=ZslV2t6) z&Tjisy1pg@R9x3ZX5M>qrmB6KqMT56mC|{t{KkC`-xq$Js91qLFr+yO{BL%z3&XQD zne2$lsjB9jCe=NZ>(ZWHbZqM?Em4d%fYL2s=wivAzK#-4#2>opz+Tk~+m9At{DhI) zx%#OrmL~BP5UcOlRF3CUtjZ|;XY4N1NZLjF)j{E=n~9GLJ7;q z6HxIAwZT`jteWcXAI7A5PWPtA4_f=(rbSmQAf7c!xLE~TGii^+BlAsn!xZH_%7%=m z6KiP5@DdEuUwN)pIf%!KUIs-<&G7w2->We$yLn*MO{VMp2f!$*AN2$Q76bto|M5T} zKtJ73ANW)U6#@T&KtE9w1wX(PU*jl<3I1W|KiEYV`yeVS|G0l;RU1jE4H{;e3Mkgv zX&T1GA#E74k*3iY*u`cIQz;S>LPjMBil72nQ~$9PU%}`R*8i1O*4_Fd2+$ERBBBBm zDP$HzNC<%wAZVgtNQ6cJXpotkA%aDWQy@tc%#=if5D^s0EJ_MwG@>+5h*5Q)S}H9lVcf}gGMGsWRk`ZA(;t6K{jk`49vvA zBLYnrVkVg)fre;Eq=}`AG7L2cgb9=k$V|y(6o5pKk(&gXfV4)D79z%ClqF*X6i~oW z0tASJGeZ=NNg#p{{V_O2m&wq0sxEsKc)RoujTwP(CD{O{wSjULMXq` zKgkh4?g*p#f&h#61W|z$UIGA%`T{8a2m&Ye5k>3~Mg2fPQ}6-&b@+ZChb_j9?NZm^ ziZAYnpKwJN@g+az0*l|9@65ABu7jZzU-kq67r+zrL{GY)KZqiaKqK}=7mBDMz(pVS z0Y%Ut2)|!{x87$*r~)U7D81II*3agWkv3$>448`sOj2eEM57U!Fa(&16B#7}i!>04 zN-{*y1jTT>Ok~0s8Zv=NK@AW>LdlJ&G?_CfqHI8+Ldq+n7~5@3o$BQOIdGAM?TCS;(aH4_PB8d?e% zMHln|KHw;_1NnRB^ZczG1U74B`T_upwLpImMIV5GBK-mYi}{KwgV=sxfFk|D{vaZc z_5=YJ{XsxeVkp0;3NC>FMc4w1u@qehqWuCW_$mYT1W|u*MHmzXK7JpM@2b(GNPr^g z{Xqal|B`%|kT?i$to`)SqfWmwu@qPYQTjj;I)6|=5r3E<2)_Xocp{7M@%h=Arq}Zj z{M6R>{PER>kLI6{f{XhC0E-|9pU4Fl{-A&&|3yEzMHlx30T=QFQTu=jFJQmw2m&wc z2m&wc0sxEpfGDsC0x#YD1W{-6{C_A6aHINyDE`2}k6Y&>S~V7)z#rHL{a^`R!2m_y zD8Hx({=z7~K!76t0E#c>3Id;XmKC<<@|Km*^OSY}c52m&wS0*n1r{eb{Q z{DDAI`2qlowLef$6!-urzn~xpz5)P?u}~MKKz}h5U!5OlN-<$`@&r-%s(Of@fFKCH zf&hzvfFk{YKvVD$MbHW_<|2!=Q_sKQhGG{$D7w=e5k=4-2(XGT?gEQ|3NO;2J_@1$ zd;|d(LMXq)1sD93{De_|h$4=}QFtPY0x13fpeiTV+Jf*!7x{oFz6hfDiZA2{0xyD~ zKd2&(kwyC=A`j#!D4PUPe~<{H_yPcn*dPeI0Th0o0x0MZ1Yd%Hr|}U*fknVT5pYEp z1yKM#ffR5AQP2X5(w~@pf>I(9U?Nt9q-I7XW)@*$NnxP_S}M_EY}pc8HYzH$lNA(X zl%|=Pmf9(@T4u#FWtL`^S(Oyjnrv${w56jdrdl>>Qc9G~vYAUsSlOY72q7Q^7hr%Q z{nbzT0sxDEfFkq)0E^%vk6;<{i}wLV{DA;P`UC+N{eV$_5Jeur07Za65r0J$L-+y! zi|QY+C<U{1Sv1v@(7PiLQ1ppMe-FG&w>#HlexwN)Bw_7gFo308{tn0hI zd)C_5tj)7Yw(hrG&g@;6?R2%Th&< z%WaLmd{BS@00KZYJpd6(Bxq;>pa1}BpP*z)q^GFKga8bU13)!T(8wiJrj0T%jSPk+ zn2dp`;sHu1lnji341fj+Jyehs(^LQ&00002l%W$$nKGJada0(HCW)p^Hj{dtx^>RF zy6x$=uI)N*^wC5wZ*r%4rUG8dn2MYi%NLGOj4m4dxb4esn)A)H;fr%gjJks*;>my_ z(1(xkd)^<%z3&1&?+u>I=e4k^WXYix-8i)kO(;sri*Xn|?+<%zEw#(K?aoEO=Q8Iw z!bqEDk{fR++E3;yix_JvaCXKs6ED8YBAsS0q<+; zTWjXF(ze?BB1IA!nWULhEK)`!f)FfWC@`8sQbt1s5kzH_lvsjB5kaD(Qb2_f1x5@6 zQ!+yeHb!DK0+|g4lR7f+!PaV#pfhZ`H z*_#pu3n6GsB{M{5(pJ%uwp(VBNdictNurEVsYqZ&NdY90uuP*u!o*;RjU-zpN(z(^ z3NTFqDI`S3qChqS1VMul8c34{GGL^}B*a8yfYFl?u@VweVxW)+)Fw%Zq%dfpu@wSI zk|=h=K|XVhFMlVkE&D5+X5@ovPNWm1|Y7kid}h z>k^WusTB+Cs@Ao?&1$WEZ|eO*InG>eIk<@kAQT7?p+9;1|7rWa-hID|?)-0*IeCAQ zMBW}cgh%_a%h z%`t;XG^6}mYn8@kZXlk-6M88>NP6ZOW>{ea5~D=Gh|3uPA_US1Q5GpPGHAv#N~+)c zy@Vvd!jMNTxY~`eaBZZ~Svk20AtWYXWAWCi*J_*K#xo-^ihW9-kdXX=H_f)z(ze$v z(mGt_0!><{_VT( z@51tm#)M=nNRowJm(zC{HS+jBN{X0Lga}+^3WFVw<%jRw`#F4l^w@hC0I+ zXjTx5bl8wgxlrohA1E~`O+u$tDhn=*%Oecr2XxKDP*pb*B`lWo6XWDZ6?2@txYrS* zXty(5RTjCN=Pkvlg}KhU-E}zScIx0nHbEXOQ^}2h%4iZieP|L8v?(tJX#mn@ zmz1v~BA1h(&xkCb()|Drd&8g(4gfj;;NSvmbq<_W>sW<#hfxR-`t*UQCY4>%UYI!( zfzWD+2JPT#$gxP=Tc;Tc@ZCtsh_eXVx|b^45+o-S<+>4&5N;{t*s8Y*@nozr>9aR~P_U{X zQJCMhoA%ekcMR9VZMbag5y4dGVN}jJG|O)7cx_x>Ui@=$;l+z@OT$;SyUpQR@;2#u zR=BOxRpDLQ?6&UJ2JWoun!78rrn_^RtBr1(=-rj8rMBZ*H+HudwY@vFblo*Gq3pUDb`0Yz&?Sc6 zCQ)$#hf*C$m^N#6(xl`}N)5o9vRvz`7$N2YL@0wxA{Ik9gj#xmxupVHnL^qYOf2zq zG%%{}VneXD73+RPRUsxOrX4Wi&OI_>(1U|%gk5Szt1mH;dZ4qe2qorQ8YxJZW-Ax1 zRm2qW?~M?t?N+*aRAVT)w(^+Qbu%$eh3*)GD&jEAJII#^nWaY5+uO#{gLSTGO_PU1 z810P0lqsCdnh~lZ+VoS#5ZNEy?|a@D9TBM=w%cp(ZLRXqQ6V%*3QHsyvHVzvm<4A25nYK!dZ6?%XYK^GTZZ)nkZ=P$3 zQf`&kT&W|a#9S8zjZ%?Ch|-x2MG-?PAi7s37fuuf8;&5sH0L<9DT+llxcVz!E}LUT zv0QIUp&Me4o_uwyru6KNmj{Q|UR|5Rd^Z=h@5e3EcXYf@OVYY3M+%^wWtTE5h-Kea$axB)q##VHECtJnVG1HBiq;96noD1xltsF)w zQ27|mZNX4%pORNNz$AkyE{z60YKb)*+G}T7M{7cucLZ^h9I)Enh{oI4mAOMFEJrM0 ztEv<$F-^5v6!vc|5-pJBv}pm6ySpgP%LzkzBE*fZdCk|W$imXMw%*;)gHpXk?#@;S z+~%fLVHl8niR`<-&e)OF-Pq;6>W!fjixhHeV825Dmk484w1Dxe3e{^ zvg9hK5~$3m1W@ZWB+?Z7Vk49o?lBX%E_TCqy%6HW9%B7%KLQVd1^X;fwj$29^G{Z( z>A;ygt{`wuWofm9Bs^O(o6guZdcElFUErjeTQhsh)plWd*Eke~DMCK;fd?+H;=*q|l=61+*579}- zW42@Kjm+d9+r=o2y$;n^Ra1etG1#b)kKwN!bYV3hRxAkhKf3ODE~d+fnP?EGY~lFJ z>=K!!Yk@heD67#KK_xYrb{x?ZsjTLfR!Yf^ElB8$XwJvCRY2IKs^Z5!BQkRsgtM&g zpBsFG*`zPm61^vL3d4_i$m?r3h(63xmBgYBjEPmTF#%le+D&&n2D){HVwma70WoxW zyNDqfDng#Vkp(;=jGg)qS9796E(V^LN|f5Y^z_F=h_`xehkHb%=U!iPCiyyjIzc=t zMxR3pt%CLiPnm=-K_~)25IZHEp?17T1Q2|DVzp4)*gdXADvhCX_2)vMabB?GBX*eD z!&=y_5lQUXOCUnN*NzaW9Vj8t=BIarU5?3IAr_=y(i)rErXY0~PMbXWnT~H38b4Cu zlUNA*p%K(C?r5Cg8$?J~EW7S$NvR>~>m789adwdz!y)mE9A0Fsg+ zCG8_xN5jbY6XMfQ#1=^?L;~3n=N?TKq6&sWhv1KaLBs~qUN9Ml5Ih7B0`x=hWB~`l z2!rH7K1shL5ZWoiXhRG{K_!Gj1_MEYltd)N5TGbT5Q0gRLWUeStMCMWK_nCEBHnk? z2i(F}uzrVh9l>y6I8X?`mCKJ0dd z^rdgp5b}=$U$;&%hj{Dg*uyY}k+`4`aY0`messRdxpSxPG)E8~#&*Y%^)3x(Ui@!l z8AQqUV8#y*w#ggpTY`IhwCk4wL7j4{X4Gk02cNg$TEGZ|$Wh;2kGKIexED_kkNq)HN3O{6^M}p}KT@8-Z&GuS?A2b1clV-`fzDz7ckzT$EFeU+lSkf9ZE!?%!`_AEgZs1Whb6T!ls z3lMYAADs6+X0~_C9*;+K8s_KA1UjLtdlu(Mxec#WRU8{BCUnP!N&1K+5()d_K?D*{ z#1H`>ka6I>+xoHkg19u3r;adUU{$7q^Uc#JTwCc9H{|kHcG_#rR>q4yiuvk@7eYm$ z%CgXf-+U+PDMm73*V79DnjgH>_bbwf)1L0M2FFrgs-~8NbcTCtN9yjg&#Gq$t8uk) z(xaCpA9!yKtLSnida+k$+1eED=IeZ%O&a+XShZuY{?+mn-p+fst9<95v?|vmo{vj| zJCT7#G0_@T`ZfYsPpE0*c5fr^2$}JuraVmCC5rdFP!`iWBuPd=j*oD9PYDE;9kizM z`!#?!hGe2a!7okCn>6)>gRvCvEc1b+^)F3wHpnydO=-F76${+GWi_Psky3`@?Ikyk z?WbV~GiupXH0$yO?4rI|UryVhtO~f-86Ck9Burt>oQ~uUM_+5DSwM+y#cs(J85q0+@&~-s z@u*^4jPZ}a0gvR9J`=B~WW4;1&A(ZNj8I<3Dx0@^p=H*Ms0@<^h2)K>+=Ab=fUapz z8|{WKTZJiu*S(r-#;(KLi+ZaIG+f4ad}TphFB3(KF<_}-++^rE>=keqVpY*^i2U{t zw{P#8akS64QeF>9faGA}FYG^4`(XA=jaAe|JE@v>>##o9JFAvS3wjr0h``4Dy3vQA zn!I)tBf`}Naxq=#PpLiJzoHc*Y&c333T*EVm-sTLjnyM%(Pwi z2?tYJFeOGHLGB0SKcNzRA^v`Y)FNCZkhN@XUHzLG-gQHEU790Q>2(<4JH3}E9+70d z4DiLU7Dx~-?nDH+;IFWt$p_+oAd(3HkVzkHH&K;T#*wj!iEgZ8x@z)cV#q=CVjDQ; zRCB}<)-7QD_HBTMJ;FYxgJ-aORx=8>iDD-01}2NXr*Jb=DO6smJ)a7AE3ILpk*{W@ zELB2AJhog42%9wv8tE}Rt`Ut7Cu|;u(5|Ols$mAQ!xsA+i@p^_s;S|52*zP$zMy`Q zz(5Pmh$m)QO9BW-W4C&T{13hl@{oQi^I6JAW~rI9sua0J%ZRirAaWv-o4G;ax-giJ7yN4emVLO?&|KNziLjuYhh5$syF*s6h`7wc z?99V6S}R=AJfjBsIxEw;40pd?29}}j3okbRkuBxjV$P&XewvP*mPimu0!MV-?q+hu zN8wQ%F4k7ihBHE)*6*6?y@WGj_M@+96F-|*o`>uhDWnYGgon9!)@WTCJ7nO_it-r% z!0j)mHcfIcoHrN0p76u(c%KYDsqc))CJ(d`gnQl?eeV+nUnT*h1PiBO_wSwl1wG}E z`F*KBq>szDg4{_u*r7|#XJT`R$9()J6$~;mDGn@*=s^z5k*8b&64lv!_9CSloY|;p zbgjI76Fl}EZenN1(T{g07nCYT?oSCI zkU`-D+Hn9N9$RizdhOS*Q49zmLd>B_2_S+=JSI?zOGs}HDx0NDoa1h$ItB6W*FNeO zIvU0s61-}C8otddGh!=x9>+LxBU-}rya~?p`!2q9giKv^HTFlLsrxS6SI>66H{2#L zLlYY7x_CXZI5`hcb+pemh$9}wHDU?s9t|*%fV69jI_VnS;pp$j$SpHt>YY5W<$Y=9 zU`#q%i^>+Zz{-kgJF7PKm(R4_myXJfB%gsaikz|5BqbGYrR5m$eTK@^a;aTC!P_0j z1chv<7E7qPLwS(`!WjC5lU83er-imW(c9Zg^JglT!(1ERDTq-Dpo|u=+Q-;9IEo>I zm4r&y@NQA-i+!hRI;_&XikLMNx-#=x<#EO-%zE>QH3xc=&#OlJ|q%NQ{a?!xQN`x5$uSrLoa!#w)uF4vl|pFDajg&I?@|t z9ky0x7PeDx^CimL46!d1y-nKMn>uz@Y<+?%?Fh28yxJC2i&YRAV8kn@wi-`#Se79g z7B(=&s>{(-lqjSwzeiItLYWVS*$~WH`~>B6O*TWify%J>hqz05V|pwrdDrIycs+SM zE`%J;ey0O9;FwFybnLu#U9D>qa}_zOhjkfQ)am2$yBKDzbZD7_u}c8Z*55$Q4^o(L z>52nzN7F2H%tA7>ys$f{>v>=*3M@qC4*)1M+4DgYVCn{jdJU|)LMUnhU8dpYniKFO zlZPlKFcnFH}&mJ5uxR6=~)RUm@Z*ad$ zfyDg8sq$2s@0V10S9SGr&2YYn$#fZ3VanE=vA2Qdj)}QBd9FKkNQi?a+sdlNR@u6a z$smeWA})3v#?o$P`6}Y}-E}#rewJ&R$s)BV{FQJn*ftMV^BH3<5nh0{v7mAE*^&a? z)L7kyp*K}M#QoIq%sknpvY^x7!6ZpLhrM151*9mW5R;i|8@!Yhmwz0=G!#5|9YwxT zH@7tXu>F$^YhPqjla%Q8MZIkBiPX#nSeUk!N3N79uaxsujINrup&J{iuYvPVbj`n8 ztJkrAc=jU@4mtZL-?xa_;s3 zGYCi-HH&TmzpYi!uvrkLgHpmE%TH-cUQk;{A%dxqOHP3l@{!59th_`Umz}kVHM^)j z=)I@fvN*Tf6{gwh;g0Nbmqk3kK6FLV||gTRBNmh+ddTrP_YQ5nRHBu?xe})a#CnL zJ@mWxWMW-<=Sm`CivhaVu6p*$aJMsclmhOUx}1#3z53=KDi2Djq0rOl&DhVJ?f2uO zT0qisdiV%Ms*86wiC83pL>g5MJ5y>OzPi=#f)Vmw_gHgyIU$x@ce;mLfzH%uvrvAd z#ECf>O#`smp;r@&Z2mCF~Mxc$MF{JYZhuW(?{z=tM+>? zU_o8bAiRV8`lr|gx^MCx{y}u@q^Koiq?oJP6`7L<(M(sXXeqmm@XnaFHOg6UAQAV| zltAQMiCZ*liW@b1~V^6hYYjo-Z9q}OEve9^Gk#ik&zEq=xV3;;) z)CFC?5qZ_*s6Lt8&T_P*q9!;+o5jGssimsBm4L#&z$=o-9`QbNI`?Xm16Bj52Lqp1SONu?udog-@yC}s`*bgmVX?6lb*=f3-G;h zd=lw&{>2Sa@{x`9;N=_-O34{A@kJwpd*!&_P4QbRhvYlK`+e^gPu3%|&}w{X%i+B| zxK^}tui?ZH2q2#y8K=8!JXU0(2=^{4XR2A8_PE&%q%v7!k2r|F3iQsUm_ue}2lNpo zyL7W_8?*On{gtFmHAp?>v?KCN25NTPOpRD_m0!L~Gha7kQx9=ma%2uF1!>S&q6tr( z6l)~T66zu|M#aORLO`S|mYX;+IEM~bw%=;5c7S=&>LB2!Bfn~e0|bcLb$hu7!R)*a z^%(<6wcUnlWU}sF<)6`x^YZ-;C+mUrxbR2B_<`R*gBQ@GRxg_*E5F<=aug9fqvi zs!ZXkgv65;XLv&RkV@=1AnLzwj+}hzwnu%P?%4?dXQDL5PBpi*?68C@WlH<+P#F`7 zsfbw_m>Abm0x@PBfY}c&Iw6*O*3)v6hC%|oWel{t)b2d%gmBDvfsYE4lf2N8Y@71N z8rNq4wLH?1P2_Fq!;=#oVu4daLMZC@VQ$0?y(}xJWxrq#&qkZO^GwMMs=K`j$Eklr|hYiu5> z*085qw8??uB-YBm|_CjsP46Jq?jW_Bi+h(Bl+;= zD?WOPbH<5mEbBEm)2`G%PG6P8^&ZDe^g{(mB-PJFe+bp z{R&*)5wLQ$o-8gpPKPSA$QKFY68=@`y3B;Tu)(G=0-+gCiuIgruy=KuyDQIdF`Qkj4bc{UB zIJxHWPi!C;<7m#!bq##25!EYT?w&Dxg5}w5&W91zsz!)AUFY+@85${@aV2zG5jWK( zr|rjDzQMU`cOZz#G5QU0M1q#OCn1{T^Z_=OW2>Th%uPT$Reg`V|_j*nIhK1;X{_ z_T5>Nqkc1+jLTfSF9*G2*)8;df%}J}0eg_L!}x+pB$5FK;7JY*luD8*ZXuLBYFlMs z`K}{*jFRb4cFTin-m(@9Q>rTDZx?5f5e5dXsw_^Mmc`1tf{`j1--LB0Y}6~{pskHY zGaM@1s;Nh!%`k0;8$p>E9RP9eyLcpeBhdku+-toJE4@~docW`raIixu3+Zh zr_qUZS6-eJwnd0}+aSqGvLxdVowO;*?1eV_hRkjiJhmw`sn&06<38N8rBU?6h~?_o z@{bEkX3d14cLwI*aoVSbAoX?pxdP};SJ)axH=g8cy^gvXLHa&=){(bOTDgX1$H!6Q8(m=O9GA+#e?fZk>8 zq1#E;z;sN(qxV^RAs?U9lNiaD93CCnaZ*8(2)S6PSxDH+PN?42F>WrU=3=o3vJ=^( zr(rvnS8`2i+BJDrK`}d8e5l-2uOz6sr>>w>F&5A)z)L9;R?gLpIVqh)3tbwmsi6ry zz{Subhe?zT3k&fNH;aQf

%5Q9IC4VY5BwU=OOf$Lm`)K;My_)uCcRAfQJlabPc zK81>Nd|$qfQ`5WinnTCp16f%DZFZTZxnDliqqZszmOx@P)S;?QMWvCigeLuZ1N!`p z%f8v9Z^hazb!66kH?DR=rso_1D=Ai;%P@0(n(^yeCn~MA3M%`K?oYn4J!iD5_P~Kq zr+LJ7C1O>Xrrn&1mU~VyMnVWAju1mJ4n}-(#XAnWEGcv-b{W^&?A>fTKCV@&ET!JB zC8rx0TuxvS4R!0Q*eW&WS6xqP@1^lTLGaV$2nmvz8JK52I`!4-m%hAp-_>)^uO1!Z z8@1dRB+tmiw&wcxNM}$;!Ok=)FjcD%sD-M+63N~cp_jV5jui#~@7{$`&HA#$C0o)UQDXHu*f9bey@`t$Je=U)SD^O2DEH@e`8!+qIFA4Nk>BYptInT>~0f z6d2#HqUbb|JQZY9^1>`$IqH)jsM01mS1H~vB>I_aXq4eqj%VRl*Ys*P8jr?^i-q&9 z`pEQl;&;qfPY7#LsmT?IQ##)ECQ@*99M~G?;%hXGdX@tiD@S_eY9PG3i-6 zaMfW^_cNCIhG@RcbgfB!YL-~3+P8H6&FQ}qau{HPC! z-C@Ftx@~09pmzzEM+$akyR_Am)QvTOsrV~f!yNDu2sKl}cGbY%p0z<LA8nCpD>o zr=zj`ieS7n^SXR*m#Q3PSk>Mh-$c5r+?S^k%u;34$;^R3GIy%^wcEo~7UaWjrfPN{ zY9S`?)wM%?JmWy9o_>g!nl}5sptl*DJ07ihC3eT0(B>S@&_4kxRm}U9#4uW1|~0ZOGxV)VD`Ko#C~vBWCnEyq$OK z$EIZ;kq+9kI1jdOhR=Q{5W*(SAOp)znNi9thb%v8BU zL%62#%EH8)c~x-UVnPO4BBNegdl_x)Yfl6ii`y{*AG4?dV=9DR@F>3F)#N1xoA8wO6o-T#4Uod5XWLl}hgI2L#XI)6=)-BH zJ`qZamrp*Qy+m0C+lk`RKVA135x(a_x4qWmO{VEp80px`S-oS}L|z$fjbsu#owZ^o z?{_&@lM*3d*}4a3+lB1sz7ME*T*m85D?nh9Nd$vQko}5=D$2pSG8%&H-HEx+C`dR* zG58R$uzH%|U>9A)?^jD&zUP^|dWZsm1F<@2|%8SeVyUY()NQ=Q?J79OFR!6XE& zVe~A?4|k6yIc4hD+GInMd1+|Y2~_S@-P_G!3U4Fa%*Cz~t96RY+nu-*9XHfk!C`Z> zT}_PccnGM2R^);~s+hehTv94l)1LKJZp@&xz_F2-fu%Q5^+BXs)LuK~=4D*o&K2zs zb5xh8RZZ=4G^xWfP1n_zKWyt#Lo}w&JLrby*nLb1Qkao2=om_)?T0HM%CI_2sKoLgrhV+E zeBjT?1=U(^>`j%&1!>Le&pD(@W8QrC?tpw}k#6YU{Z`={if zpx8~x+OhVKK{WGA?<~RSPSnHIN6Dj$Dr*H_x@dLz?kwJs?mP zHjDaPOPN&)?bG`L<=eep!lPE@K1wfOxf=vwfC{~vn!Q$8w!~8!l0?ih!q}jeSGD(P zgOi&R)Q}=!NXBb;jqROq#n@L-dYF{5b_`;ZSb~nu7AnD(3e6GS+$NyBbq+@7InInD zb2ltvWMiZfq-QnPM!f}!tSpw9UCq~EBg%6WdcE3i930g_2@>|ALWy&DV}{%}i7 z!qcj-Wb-Ca#Tk+rge5N_B?c61A?&<%Oh>E9m(2z&^q$7t{NgPt=uysuZd%QV%Aj|k$1&r939zSBNuVKbG!Ezj2T z%c?KDM025a11qWeb2eBLvjxuTN;js#O=YS3cRI*dqj5?@N3;c)`f6v)ME;MnxNolBPla4r! z7$EhUzJ?}yaoEP3Su~sH>}kY9hN;d!tTP^U+z&+LNf(S6!vh(+U@n~vRQgdS)0+ip zwuL~vXqcWsOmI&!->lugF})*{Q-TnqeNaj`Zli^}yy%e!k2kN|*WT7(KX6{YBj=(i zX8?LWHBL7P=V5NjlwZay#rCZ7TKZq6<~#_4R;pu7@h_KcdL2!`pb7B;a-d$ot{t(e zu&2l+)J_&R2D%lk(Avak4bt5?bRwN6ls&;rP+hqPI_QJ$eFox03zq#-M+P?NMR3)P zpl^3_z7mcRpA1@c+C04cXuKq-PrVc;Wl>GI`+e5*TqM>;(-J3Y=CpTJB?BR}@Z5aU z?8<>`mm)6POKe9|fQ$IeO0kpG5?Z;mHbH_Y;@7e8~r^<`-+=&?I zdAJV!e$LpvRuZ4Mz%`2nd zUF9hE14A_6TPmwnQ_ON|QiZa!cO)Y8da(%>n9zAkDXUCfoWASI3l~LWnUJrk7#YRB z#R+Y=?M`|#Gmxn_s-S2jkt1#I$YFit_O=j+WjGfdC_Px_zNpKf<}!BxZ7uS*9;LS9 zNI-G6%5AgVTl0@Wkwx4hsdBr}MJb}ji6~Y@6OJZ#8Mx<4s_VIrxT^OHSXUZe9NqL> zBcdV;E!z|oSeF=U(iCGfbI{o@ZWivfnQAHHRdjC}k#kEI^N(yIH;lE;N9hfJ3D?T= zYUF-w5hCf1LqMfVub%3fwS&%|oTqW!Z)hoRDE6;rVy`L%)P3g~{U;x46}L7j`=P$& z(im$KCFtc4;@!1+HUkD^P z=8AGSTdBLktr{zRG!_X%z`|APGmq}NOyqb{^~B|$fi|aB7fN(zv2Jw8qU|q;_>xGv zt*BL9TdHod9_?U=%@k<+2Kn$c3Oxg6;r8;%WxH9IofXErIHEfFM5$f6@)iqp!xU?c z!WS{V`HkGp;U5$%{As3~U6shdiu>HYW@$Da^01&+(%oIcf;bc?jhna%YPEJ%@IuvB zMX@KkCfS~k454jAXIAOvy)^Q06d9;qi}#b^m^oO&55y8kAb>&mmEx*_xPc<)r|bw2 zo=yw7nk=^}n2?rYN&&U2Rihg_nQJSy{Qy5P?dq>81U-4D#rfG45Pk%UtE%?9Dhcq7n+D)}wp1&bL(4PDE5oBTQ*$-xj-b7;F>4v< z_^66Cv*>`t8+v2Hx~F;Cbqa6i>^JXeose&KSip`}XUrUV3Rjwb(X(gPC2aSJ2jkaF z*NwQVGOl^9pSf=t$%Z!;&@zR6%J5Pxgu>6B@83P!fsb%yI?@!VrvmfW*AB;SuaiLY zm)^lNV)Htw^1cSH#ZKVGC=z?PE*yNfp{NUDkwavm7PtfON&KG_2K@6!O8< zGUghmCPbu)ZLy%5TT{8A=#wz>x&}>ExU7hpG~-azA@I7pVfA51!s+QpIktt-n%-Yo zg&mtr{BXq)CxENwjCAYoPcs)g2;9=3H`c170>1OP<|CjiQZv6WB$x0(FoJX`4)sph zs;lvh)IOz8qA5Oe>60;*VqzwZG^0$4jsGiccedB?t+u+mWZ1?+MhQ$9Qf5prpoEgn>4(Y zIH+G`Q&y3oQ~4mAl{YGP61`PFrBhM~!MLfosj&q3l{6}NDx7YF6OyLl3A}=GAe_i2 z3LT1{?1FnK4T_x=O-LriQ(~s2Peo2br^Qnghs1()1x{s8BByc*=s`SHHY##g1gXq| zVN=ai{Rk()U*M_Of^k&fDxbLo?m;}n6PZ-O1obLBKzsZ-=ZI|`iChoY&4 zO~p=vrlb=HCgh^N>K-Lc#1r5ua}_r$bZ=DD6*W>G3c{(Pr@d2RrveGMsi{J*G6}q@ zY@{|tCn5>ts&pWnl!syos=g{ic&c9&n-w<|F;kI3t>sTbsl2JZQ_O;ORMAt3Argga7~l literal 0 HcmV?d00001 diff --git a/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/submission.yaml b/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/submission.yaml new file mode 100644 index 0000000..ff87303 --- /dev/null +++ b/openfe_benchmarks/results/2026-08_05-openff3.0.0-alpha1b_tip3p-jacs/submission.yaml @@ -0,0 +1,97 @@ +# REQUIRED: unique, kebab-case identifier for this submission +submission_id: 2026-08-05-openff3.0.0-alpha1b_tip3p-jacs + +# REQUIRED: short descriptive title +title: OpenFE RBFE - jacs_set (8 systems) - 2026-08-05-openff3.0.0-alpha1b_tip3p-jacs + +# REQUIRED: short descriptive summary (1-2 sentences) +summary: | + This submission describes the RBFE benchmark covering the jacs_set benchmark set (bace, cdk2, jnk1, + mcl1, p38, ptp1b, thrombin, tyk2) prepared with openff-3.0.0-alpha1b/tip3p.offxml for proteins and + solvents, and openff-3.0.0-alpha1b with nagl_openff-gnn-am1bcc-1.0.0.pt for ligands, solutes, and + cofactors. The network contains 566 edges across 194 unique ligands. Results are derived from + archived Alchemiscale workflow data. For scripts to generate this network: + github.com/openforcefield/alchemical-benchmark- + resources/submissions/2026_07_15_openff-3.0.0-alpha1b_tip3p/alchemiscale_submission.ipynb + +# REQUIRED: list of submission tags +tags: [rbfe, openff-3.0.0-alpha1b, tip3p.offxml, bace, cdk2, jacs_set, jnk1, mcl1, p38, ptp1b, thrombin, tyk2, nagl_openff-gnn-am1bcc-1.0.0.pt, benchmark, openfe] + +# REQUIRED: list of contributing authors (name, affiliation; ORCID optional) +authors: + - name: Jennifer A. Clark + +# REQUIRED: publication/submission date (ISO 8601) +date: 2026-08-05 +openfe_version: "1.8.0" +openmm_version: "8.2.0" +openff_toolkit_version: "0.18" +mapper: "KartografAtomMapper 1.2.0 (LSA)" +forcefield: ["openff-3.0.0-alpha1b", "tip3p.offxml"] +small_molecule_forcefield: "openff-3.0.0-alpha1b" +partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + +# BenchmarkData provenance (from openfe-benchmarks planning script) with associated network key +benchmark_data: + source_repository: https://github.com/OpenFreeEnergy/openfe-benchmarks + "jacs_set": + "bace": AlchemicalNetwork-38e7552634bee5f4d425fe9ed2fb85d9 + "cdk2": AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd + "jnk1": AlchemicalNetwork-79b5a746219163f999ed27182064a7d0 + "mcl1": AlchemicalNetwork-5aca98623a3487f76f1fd7255848a4a9 + "p38": AlchemicalNetwork-7337defddce50b480590f8c848143d65 + "ptp1b": AlchemicalNetwork-5a1747bd8d2fec35462d32168df71c4f + "thrombin": AlchemicalNetwork-8f28971733a4f639c9ba89cba74466f9 + "tyk2": AlchemicalNetwork-f8388a2e4aa7e6909e505ae1e61b4e12 + + +# REQUIRED: results file +results: computational_results.json.bz2 + +# REQUIRED: long-term archive pointer (at least doi or url) +archive: + doi: 10.5281/zenodo.21809947 + archive_provider: zenodo + +# REQUIRED: license for the submission +license: CC-BY-4.0 + +# RECOMMENDED / OPTIONAL metadata for protocol settings +protocol_settings: + - protocol: "HybridTopProtocol" + protocol_library: "pontibus" + timestep: "4.0 fs" + temperature: "298.15 K" + pressure: "1 bar" + forcefields: ["openff-3.0.0-alpha1b", "tip3p.offxml"] + small_molecule_forcefield: "openff-3.0.0-alpha1b" + partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + equilibration_time: "1.0 ns" + production_time: "5.0 ns" + vacuum_equilibration_time: + vacuum_production_time: + solvent_equilibration_time: + solvent_production_time: + lambda_functions: "default" + lambda_windows: "11" + lambda_schedule: "" + notes: | + Applies to 283 edges: + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=17, ligand_final=1h1q, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=17, ligand_final=1h1r, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=17, ligand_final=1oiu, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=1h1r, ligand_final=1h1q, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=1h1s, ligand_final=31, solvent={'O'}, cofactors=none, protein={'unknown'} + - etc. + - protocol: "HybridTopProtocol" + notes: | + Detailed protocol settings differ: + - solvation_settings.solvent_padding: 1 -> 1.2 + Applies to 283 edges: + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=17, ligand_final=1h1q, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=17, ligand_final=1h1r, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=17, ligand_final=1oiu, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=1h1r, ligand_final=1h1q, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-28ff87e9e98dcc018873a3d0f364c0cd jacs_set-cdk2: ligand_start=1h1s, ligand_final=31, solvent={'O'}, cofactors=none, protein=none + - etc. + diff --git a/openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/computational_results.json.bz2 b/openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/computational_results.json.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..4cd653a533b5ea924a8e4d970cd058cecf86accd GIT binary patch literal 11531 zcmV+mE%eetT4*^jL0KkKS>j;w7Xb!B|A0hPKmbq&fA9hZ01ChV|7u`EKRdm<-~a+X zy}-~T-+K$seb1%!@HpeEfDZSy>skX^*|w{*oTl#YE`pBC^_9)HOLMxncUy8=b-S(2 zw%eZGy?Wbe-QCME-DYKW>$cVF-RU|vPTc8iq}r{9^t)bVZRy?04cV(Urkssdj_Wnf zoNW$^l1%Qs&hvX_?b|F)bj)1scXrN$R9R zX-S{}01W^Epi-0}O@e7pO*K6dW>fT`p|u`KU)mB2Mnac~^jAFd`b={ph!L>oN3cm@sBpXPP6#twL0r&yn2p$6WgjyYaP^Ws` z5sKu(#HkUWcn$-=5Ih2_D3n1yM1mFT4iO4kEX>Ach?0{@k_rO`qZrAOf&ijOrdXK4G+4~kViJOY zl0c}V5CoJnQj~;5B?SqiGJ{B9*r7`XC?PapNimHQ7%V}IMG|Di2pO2NSjMu3M8r{q z3Mw>PQ!TRFGYLx;LurZ&; z?NxJBhm}W%ORkz}X@Y?uphzeZ5`w4H&eWV+f#`fr?6t8%85V6=)rUXb zj9_xJ*Cr%6%#5sva?{9i)ZF39GkF&#D&^w`4P`bkS!gP`aw0R(!*hnGBP^6qte20_ z?l3V`axy`JnwZ9FE!;3og*fTm(K1TJ!Al)GsG9S5XpACDtfdSmij*vjlW52}Ic`YD z4W)MCClLoATUihyDC4-AXtpiYySj9sDv1b{ZVWb+kxU@&rdf%%m?|DbG~7hZW;hXU zvoW|%22MzL*f%|O=bpYjJv;HgK9zcHquRC3w=HztHPstcip89DE~gyX&bcQJd3Bp? z*3#2N`*EQKWopkXv41yqo+ zDZI6iE#S}C@B_eSfcLHR_;EYumAm)N;Z|L8)zbKGHGI2mx$l);7Txoh*wtOUdF95d z;kQk%m0Wmhcw1enuWN4$R=le6w@-y_;a*nh+fh-ywZ*HAS4~|l?W*+YT`St{SHdx_ z+gFwE&n@ZSzE`1d4*hcNalE{D&rPn|+f*D1BV61BL^L4y20&P(#zXgj(gHpuvZ$z5 zQKpBah>9P-nrL#p~1qh3Y;8gC-p`h}0p-Ze zbu~2V$XH?zle&}ye^hCw6k`byVkJHe)g1+&QjQ^?LdOU|Otf=i=)IT^b5@&^lptBk zcFdI;&P_0;aoknGnlwuzN}O`y!-rnCmq#?@>eX4d=!-#miiL{^tBOx;%b3YG>1gG; z*itf+8FNVop-Z@NAk3Fld5fP_TDtj)a;sO>^!?i6;E`x=T;rze-#ce_IfF`9&p1$^ zLm=Hc>bWty=P*E5eB@#;q1Rm3E^C1qMJBO`+nnV_qb8)&G{}mQt~V4|ij5kh8yMKC z3|0(O=QiRyTxMja9As=%QKK6e35FbSi$oSG_;PAVBn<`Hxz1c;Ou}ea7Pyp*(6xO% za=fpVuWzBeHjO;Juxi6Dz1evMtjOkAGM-@?KB zXjHe+IggKT5@B4HbM)hFX0vu+PfG67*Q60;IO&E8ZcPBqN)TsVjY{_1S?1tM_Ruoz z!PH3ZO$1>DDyoD}2rG#~AuLRJ)GJ)Q8trZff;gOE$*QP$M&tx@A{0{!;}sVogFKw$ zVdHjVYdUaeh6XEu&lBS{w^*?p7zS({+n1$zDBY;Uw8J>UjU{u7>I+R96(neK8EnIZW8SP0xd>kaid$~w%0)u3NN0u)6Z55O_|6`LzvFn4}+^V{aMXbiA}JHz3o$InGv#`cpAW8 zpjs$YlPa=1(7Qriy`4IG;+DphfQg|qP~Sjv*O0|0cF|YalcnvT=e4I)EEgFxCZ-(@ z!pY3^R)@wfOT4QxoV5?UPVLKDI2-1TIF8d!cvcF2TcK@16M+KEx;+&F6+TnAXS;?@ za$-3}Z#&lyYSWrkJR~w^^dY4RZY`!rHJ2AFQMEy#HA70@PoBgW3VF`6msopMrh_2L zSR$Y-j4h!%-I0RG&bqx=?-_*P8w%v zQ*jwN&_!?R;KC3!GLv>KXa(Mcox<>uS(3@_<+*GK@|Fxs3CmZ5L2~aDMH=>;u~~6@ zalMJ1E$WS&dh1?hGKI|wd7-spvS-&pnGk_g->}fI=f-icjzHUhxT-NZ+ZGY$?00p` z7R#xoC~X9B8k5H(RYEN?X-pf8pJRZi+^o8j61ay8a~vU0xd;UikC~&!WU-GNRrPxY zhch0r>8NQalahoYmn=GRL=?>UT2Gjz8s>U7VC`!J9}+?F1p6jCCk6&+I1P%Gp1LK( z>@Y59yKK@CPajC19t2kF6A~SAiwJQQ1-d!zUPW|!ut1)v4EX{P@Z4L?3?}wa*u}G_ zl7-|M(@aGv@ET_|!K)?EF3%pkWT^^Q8g?f!p|0?{%~?63uV*2=vW_oV^bnfxXV5@I zd6vUZ&Jah-(1?Vg5{w|d(&Xn{;vG2alx~>2R_)S`fmchm+%BA*bBMXl`|G{ZbmiNn zxRgTjBgzu|Kb3|VB#be-rU^xP9b>7_2_w$TMc;V!&op>7$E`=fFW5xRL1AB?mja~) z?@>?j2|nqW!6c0ykhJ4V;eT|+ zODu1yz_PR*F5ND(n=(uv`jfUpe3{Qz&_rC|C^M-?J ziTWh;)A(CQgpbMi5~1ZPk*%|Lc=Mn}u=HK^{u06Ey$-wPx~U>Bi-x=4jMvDGyhtQ?l1K#Aw+!$#F0^;W4XSv?Sm>E)Y*1r*OTV3(w&)$qVLUAyO36NVy!%cZf0x)UPOXP zB#?V`Oe808OXxz|c`$Hx#6w8jYY$9|Xd(!TAf+9<(SX5Rl*5ph>*`GC`7*lU2f2qu zbt;(q!Gnpmf3jiZ$Q!diCS}09ZdfBI*@(F0!$7xS?nuyuNSSvZ9C-S6sH~2)?!J;Y zeR$C1lB(AohrLf?VERRO4GF7Gqee-fWuYBMk|O^OTiki|l^GMwMLeZ7A9^Amp>M1@ zQX@3MHR-*fr@H}_e9^4L6N-HpTc~uSj4X;zt!%@3$rYkK${dMRFgju89#*+l%G!gH zLw2$iRp@v@u$Zk|(F0oH_yHs4%=rCoU+up9_n!ymFUXwRcX->4MJk6+41F(aBqS&( zSXmE4V)`UgfmLF4x+k*qOMShdt25$AB=`~uC&!sI%o&T?^}~8JCz-vAg;0o44D*p$ zNxZGw=oTrPPr>jsiIjBZp6Qqd?A2b@QgPd?hONw^HDH=a88TwfN}f))K5^{X;_N7i z5QWf$+yYunxSOmBuCy0TJ}~=2D_|^951$B)o7L=Te&7Jm$JJ5j2ghtrbG&!{!`=uG z06wDCqZL^ZpGRw|h!F{d#RGcbD@8#P0r4P`AR3nfST(q9>KQn}MGeUE#0*LHg#T|d z1W5sEi$AGr=zkaE+}QAOWCwG^+-GiGZ!iwze%4u<@pAna->~{5AvYTCa2E~gwKYMxN1kX^4tFL^0jT2MfHdQ-qUFSz( zvW}A`tj5c&myriF=FRia-Ud(-eEnjT?P1j6AH|)h7Q5@3O_=|W1$!fBrUi`*AY3#b$737 zqWiGa7kiN3oN3z>BIngK=UMh(b{Nj(*ON+4@01$LSoZH@m8wT8{D2}Y!R3FiN5Qx^ z8|gD2PdCxe>z9U?%#qV(#<4#C+$7CwCDbySdcLm`EculK>VZ{H;HLY#y5@O{;*<$?*vC~Ez^xf4U;wSqBL)cXxSj3V+S zn5M{(e@>uq9+0n0Zes0ou!T;bkf(KwT3NP+#=@0e)a8hJHW8Rq3rd0ah!+q@B3-4T z=1B+MJ|K`$B``7o%`W@#_BY4B7tQecKA?|8B={P0QRmWK#`tFDEvHc*Wg`bJLWY~H z6Az5{Y#S12h>3T|wTFVv;e??auqqn>u`*j&qT^*pRV&JgS5= zGSIue4V+mE2ryJxW0%l=sC3E+Rebl6BM^sk2Hf^o$t3eLWRh>X<#rrWC9uWSbu}|W zBOh+%C{s_W>A@|*b6GuEaUG$N*NSZ_I1GfgF}pb+s-WOlW&?;$~!1LSBE1=>MN@i8ba3L*2EWi zDTk}XKVG3UXH&K0DEyDW$sm9zTEiQb-te-==A}6#_~l}`_igqH(-7QGwE1T(h`2)) z#8Xa=Ey4nvYP7Z?U2*H2d)Xv139QV&7Nba!4)62ZGRE4`)y)%`@{6yKiH?gKIVrIH zQ7vxX(Q`J=)Nb1AQQG}GbnDBwdT(Cdw9{dkY6wyl?_FmHs%U+JqXGw1D{+src#<_RR& z#Q97b?=Vj0$Bs-F9fA>W6_x6k*}lGm(DdiJ}p|;^xW!8Rp3(J1s z;Lao>>s2*eektt0EyVn)=#nm#UP#fnyg?vC9WZ-EXn# zRlUchsf<|bB3P~O!3Msd?w5Nn;f>s6chU|E$9WK~ie>W*MT@Qu2%?zFm=4pa1D#j5 zrEXv}&_tbCJf`B55MDgTCL=29*I5;YVW}{wjL>kw|UWnntHR~>;1gz5MFAh@M){w8! z>?};m?|n*#8f0`!;9-3dv?d(JJ=_m0Mu!2N!22Lc=A6ioNhJ`;BNH;7yRRL0<>RZz zj{W%cag?*zLmwt5Eo&Av}&8jyfZ=BXXxx z8fS$`hZmGt-Xyaly*t@mswoiAoh`%EkF5+)(mPcaEOFYb$DVOfk)jpWZfnhrn;Pg{ zWV(8zRA#-qF9<$9!C47RWw?mV3I-=ax^u?jwf{G4}fe0z-#Ns9^haYV>`p}N# zKylYods%2}M0e`4y5q{T+Fj6wkD5$SxTR1oEyieMO%X5%2?Piv7`Iu8^J+DFacyFp ztanx&>^GI%0dEM%G7@4w6m02jNkm!*V2OT{SEAMV#cI!9vJ1<<1!jg$chvg$J5kwu z6a;P@RHKhQl{~e?Qep1Gyq$ozo~(6HKHr>cP;f^#ZQIot=q_CuC__)};B?k8Kb~#T zou`+60AOus3=%2PRxX#@2+nyLJuSO612t&TA+vAo+RTXjm};YsdokQK9;y`SDTegt zI2TwJ00*!j?Nsr@as9# z?b~luyj2Dfxq$nqyx1*7jgcgC?6pMto_16l%EwGfv4WZY0v`BV?3dSP`M)#V{r1K* z6XL)%hd|ZuYt%pD^BHWtl~@5VA+){_j@Dp1t|Ev`hmx{yo(Y&5M7Z+Kr?d$Nz{68F zou%n}acJ57c}(ZaXNU<1jg9JSDZi2@a;vL@nOCn2Y6rVE#bQqub|Kkv>O$(CV0Cno zJFX=)*QiEj2HLH2*gH8RB5_`X>b~|lrgva=xKZ+aupUqTtOT}?;>!HTⅆek%ih1 zh6)?CfQ@WIOvzX6CbwquCfqDNH>4@q7_l)dQe~S5CxV@v5w&^x^3v&}0qqx5h)z)^ zBYH+Ob-lv2kRXYgp$1@W>k{$CU)z%R7?LqH7s3U0-K4gtiLDkSEXLzDDs;fLk0Hxb zcN@X7H#FyRzIyA&Ti1TC15AOGGsj$a-;Z85Qi%lk`BFA{^DTa?5CC5pylThOcXgcariy2dhN#L!35)H=TQB79@0{P(@pjrl+xJP z6#>kuHZg8wOli^})nk21gU)m7j+y7*Ci1i^=-HQ~Fq^YthFbZ|@u&{MNig0ykG}+% zB0KBYrOHKBR-nYxTBXsKCY-!>U!UmT$FR86Gek6dNC>%OR>XjbJ9ElAl?#q%z>7SW ziPL6Q;j5Pu%uMsgATAd-2I8vqqr1)DLLWVaG%sbjnpAxi6ZBrA5o+2g_dY46Er$qQ zNI<~jpG}xMKTDWDW`|5qx%Km}MpSc37nR^Q!aG#v-Ijutc$v!%ahsb7}1Pu~|OZYtTYvpQ`%4#LhDGHY^ zhQwsngdO_0(8}OXhJPLVjqU&6&~olK@5fq z2Ql6}ao9EC;_%LAmLURXA8Q?arZN`w`N3C#9plk~MdP}G541EX%Ylx{V!x- z*Lf33h8r6KD+0{UnXO{)9-PcRM)btFq$5?~8-r0W*UtwL3|&f|>z-6xN2#Ffxd@U7 zC?9=CSKAqv7e-HPYl@T=&t*Bd+z6EgH$=q<*BhfLlehJ^lMKyg#e6d$EU^sJ^6O6H z;Dq>_l=e`i*H(C4K6zOA6#Mm3lzR10*E4AFd%J0#wd8R>}=!*R>A zwpniOs$NFzrA6Yb%<*`hX43*2yc<_S?pNPcu~sN`fib#2bZ8kpV3 ziDv8!ab@Glr3TRwXvPtEykt@IfYH%9;|v#|+6v*I9~$}1Pt|4n9CY){T?qa1ZSuQq z*V<}n@oFh;5_PrrdiP7}h|Mx1QWTsRwk5%lQ?p_FtDw5@i)*9NI|jAGnUe=~mv2Nz zZJx(DZEW%Z0A~4CCWq^ji+kC~xer6r1_9AfD$IS^urgfpw`J)Sdo8LMVq~cU<2$Hg zyN9{6>9Koa+OJ8Z4L6CbwKdh`_~i)B?{)%gNSn$y9&F;Ze3ptPn0>Y0jpk2?b#w0( zdS|uT9VM`Y>`30PYZ*;Gi;J9v$6Opr^@xg0_~b)%DjL4rGkG(@R#=^SRWLz5P#_RU zARiKZNhFYbd`)LHRdLU%BT*=l`>8;qheRB91>$#fTZ$^fu2TV(Lk&>LJYpH{cMjm} zWHF>tC_9}Zmit&LRVOvRu$(JyK2%O{JIVOu_O5k8rpTE+ymcWRH>nP5WZDsKp(PL; z34OJ(q|nlK1vq#L@V9j@(=p@XXWGX`<>@`v!3xAuj1@19bG#7`yCny!Mu;0>sm}5} z+PtH=r>+s9g4t9gC(J-EGa=c#_0${PS$N8^PO@kgGeE_2bk3GELU^^*K*531Z=Z`3 zpqy*2P*I1~M+(nB_snD8Ug)bR<_}+=z+6(5H(WhZ>ONcD4pA z?3Z1mv_Ma>QV*h-f`Dx~v87ZMdKc^E$y zhm{)o-Tm420OF)|KxC&#Nia~TB`Hq2?waoMNutf`u+d;|x%cgN(EV_jzaKvj9!>R8 zw%>}_<>%8fo@28OQDJ1jGZ0#_s#4-9d)eMzJfnZCr4xy3)Ts2!b`lIr@4y zt+&Ex<+>$89kj>MYwuhu`#@!Pl8j48mJq-H`@zuaBZVt*n&>vzB=i@UspVkB zpw-%~4;3*nvas$}BHH&j(ZW9ntYihepyNAh#lC6NBA4FC?C3n73O*nb_4&&2w=ZV{uz2a3At7S2ZyL~u zYwL)_w|jU^<~!W(3}>=Mm8ADYa)9qsn)C+il!}NKkSqc&A?n;2EjQ_klmw@=wBoHI?yV=*LFppvSTIpocrj z>Z(5C?L>oBJEN5?I9&C^%%2erTp(W3$JXz6FP%c?y`oX6;Z75W(S-<`sX~ZzQC|+* zKAQ`kms=eIAB&7Lu;N>29D9i8bqa%fotE%4g_AGB7e0-U{#2r9(*Wp+t`OVXH`ivG zU`L5QJ|vOM!~zK;W|Ot}^9g{Ih=j(NhmVhr{v~~_4m$23oqN}nnzzI?Iw2E}XeTt- zw59y^W0g1F>WC%VxX(elr828_C%dQ%nL%Viig8tQslEtq4#8g4y)u_ARVYMw+3pH- zxfy9~>anuS&8Q7LJ9a}l$I7;e57ot+))t3~0l1o~jMX$ZL8i-vx+Bxq3iKqR1~H_N z&TZaCM(so@#gQoVj1hSL?hyg4u#IVcqLl~_*o5Jae1_4R)!Y=PQiz&@_sO#ndjSa5 zy@TNH`@Y_OT`r!dRq>G=H#kmn`l3cLUQSO-jyfI5gk|U@yOF)SP4`OS%4@1L?Gh7R zTf2xU&!B_j;!8H~T3GKn$l2T5pk*~*1mtgoaho|aJ?N38J{FUm+~*2AfPxv1o^y1? z=Wk|tPtrOe6{6PiQ$((?x#T*Rvhyg@@>t|&%T83_!CLCskEu__)@Rc8@n&3P3V_`6 zyCYhq7o8K`$Gc+IJR4)S;N{+zyt9(!81H5TZnH8aTtdt8wZUdD*SK;jTcIb>+Z2noX^H(}N!8qlv25W# zsUzrG(G&Z)^Hb$10nK3j6a86@opd=z?W!{2ugnBZF8nuK6eY6u?y!>{x7T&{h)cSZ zwot+*9rd$3okn^L@^tuTFKt1G-m{T-h6KdXK^}{)8%K89Bn|B7QgXHGgoRdh%*RiV zn+#8P8d}j-K?IUdi6EJGv2vf8GMT%78geJ;;XFBI4zTQX>_||&(iAfvoXfG% zS#hVOq*$t~Q(^jYrN5`|lNyP}CgK4g5)Y=Vps5N#JRJ9Ws*fSHMic?0=A4T_=JNsD zzHtLBbLVf_yg7v9A&$Gap-`b_K;4<_Vk(;(9G?XlnBfUC?#h7O%I-0%9(ScSKD#;d zKNvM_&-dLwvo4YXS8HkA+j@0}Z z+8xWqR8#4-z8EHH;|lufZ7h*Z<+~Z1^m6gIXhDT^q42^QxY0XQ)7!EpMF!*MGk(v$ zethpsonAzgL;`FNp88)GLHe0bYLW{ZRXdoA;Eb0y6RiPE+q=@hPRoo);jg|~&JaC0 z?l8pif%LFJ3FBzDmYv8iX{_K7lTC8P&5FYV0vKx!PwaPh} zg{3<7E)!fDyB9j#)hi1Sdpo3NXwgci>f143szINt>Zs_`Z$6inv1@Mu<{07w(Nl`V z7Rf?=4JX}l&QK}=7I<>F-NjfVjCA(`e($+olADx|TdC}#q}~USy7RFM*k-jj%~5J=>XN@Be_V8_R@n%8t5T_@g{ zA`Nqpyb+)Y1cF;aP3YpMz09GUl??C&16T9lyn;&`@+CQQ`K<-uaZK=&1r z;WA)Cs!2v%#g*4p+YOeM=-VabvpsW1Q3qm3>Asuez!nN0>9c zC@hb1>meD4eMG!)<#ciVw4Ko^HX7$foA;3fj}k<5NnLgUlw9>|aB|Rxj=);4+BWjy zab;1on8l!oqX8IV7Y3W#yptjE`qy6@m_08W93}2zn0@N7=4mgY$k9nlqYOpHh}Y}O z0k5l(iy%_TQCC%6TzU!Ror9YW#<=ICp!kZB%P55yNxD-LOXjNP08)Z1FJv>h<39u+ zD^Z~@U^TgeOmw;EHa@H3?75W-OG>C=*BdcgGn@n~?$i|0QHOece_O#rZ5d28D@bI& zllUt}y61dqp1k-N_8LKiin(B&hqr#lGwZbx5z~DS>WqpHpbCJw*Q}8)${Nc$e8(N)xW!;0V}K_aboHp7qPVS7N-SO=CHO3n;#z7T_(iGt#>c3Tozr; zjSk-EYq@9Hxw;q4nLDA-h{=7J%g5zh+o3E65r;~Oau>5*!QxZczaWrEJ%oLUnS-_5 z(Ne1kHIa2KYGFKDl*(sYk08_>UbAR8(_^^?W{KKUcfE(%Uh52WT%nmYa_rr%rxXz& zglBLZ6J;5RWv_NM5-%N^tPAZG#clJU1j(I(MzscHOb#WvN-0zfA}&SfN?l3VSviu{ z%~i|HI3UH`+PFtP<}ViVpO1VHK$G>`R`o@Jqp8PNTk)IdJixd_LF{1+!(pYp9NSx9 zpyE4YP3^{Tq6L%OQKja4Dqs^voa2>rr51ui{0X^k3bj%0C(KEgG$mV!T( zNN}afs@_MTDdkmt#A>My>vaosM#_-SJj`P#k|u;QV@3)jDI}3ZNeP)Wl0{e}*dvkE zQXQ#us<)~`f}}bMtD>Yks-6m~_*94BQrJg$ja4DAM#41_#;V|@$Rp0G!As3j9hD)` zf-zNYp?WGq#Zn#BR>C<&>z+tyHMg zQsEW^X;ph_t*BnbNNy3TLS5>R-Vv~+w51%CA3Xs`VZB=Ng4&s-9j3Y%zXd^``IMrGz ztwLTkZ=bg<6TVO`Ykoc-Y6(P8(4i#4QADE8yNOvkj@FT5Nxl$NZhk{d@ xq&$T!1a%a-2=*#Nx<$=ZeLodfdaC*bEf^7!uT@o`Bl-X0?ntK!5*$n(Lg4xIH?05w literal 0 HcmV?d00001 diff --git a/openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/submission.yaml b/openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/submission.yaml new file mode 100644 index 0000000..76fa967 --- /dev/null +++ b/openfe_benchmarks/results/2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin/submission.yaml @@ -0,0 +1,91 @@ +# REQUIRED: unique, kebab-case identifier for this submission +submission_id: 2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin + +# REQUIRED: short descriptive title +title: OpenFE RBFE - jacs_set - thrombin, tyk2 - 2026_08_05_ff14sb_openff-3.0.0-alpha1b_tip3p_jacs_tyk2_thrombin + +# REQUIRED: short descriptive summary (1-2 sentences) +summary: | + This submission describes the RBFE benchmark covering the jacs_set benchmark set (thrombin, tyk2) + prepared with ff14SB/lipid17_merged/phosaa10/tip3p_HFE_multivalent/tip3p_standard for proteins and + solvents, and openff-3.0.0-alpha1b with nagl_openff-gnn-am1bcc-1.0.0.pt for ligands, solutes, and + cofactors. The network contains 72 edges across 27 unique ligands. Results are derived from archived + Alchemiscale workflow data. For scripts to generate this network: + github.com/openforcefield/alchemical-benchmark- + resources/submissions/2026_07_23_ff14sb_openff-3.0.0-alpha1b_tip3p/alchemiscale_submission.ipynb + +# REQUIRED: list of submission tags +tags: [rbfe, ff14SB, lipid17_merged, phosaa10, tip3p_HFE_multivalent, tip3p_standard, openff-3.0.0-alpha1b, jacs_set, thrombin, tyk2, nagl_openff-gnn-am1bcc-1.0.0.pt, benchmark, openfe] + +# REQUIRED: list of contributing authors (name, affiliation; ORCID optional) +authors: + - name: Jennifer A. Clark + +# REQUIRED: publication/submission date (ISO 8601) +date: 2026-08-05 +openfe_version: "1.8.0" +openmm_version: "8.2.0" +openff_toolkit_version: "0.18" +mapper: "KartografAtomMapper 1.2.0 (LSA)" +forcefield: ["ff14SB", "lipid17_merged", "phosaa10", "tip3p_HFE_multivalent", "tip3p_standard"] +small_molecule_forcefield: "openff-3.0.0-alpha1b" +partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + +## BenchmarkData Provenance (from openfe-benchmarks planning script) with associated network key +benchmark_data: + source_repository: https://github.com/OpenFreeEnergy/openfe-benchmarks + "jacs_set": + "thrombin": AlchemicalNetwork-8f0230086292763f9be6b738348307e8 + "tyk2": AlchemicalNetwork-a1efafd1298d735c7032cebe52be9665 + + +# REQUIRED: results file +results: computational_results.json.bz2 + +# REQUIRED: long-term archive pointer (at least doi or url) +archive: + doi: 10.5281/zenodo.21810274 + archive_provider: zenodo + +# REQUIRED: license for the submission +license: CC-BY-4.0 + +# RECOMMENDED / OPTIONAL metadata for protocol settings +protocol_settings: + - protocol: "RelativeHybridTopologyProtocol" + protocol_library: "openfe" + timestep: "4.0 fs" + temperature: "298.15 K" + pressure: "1 bar" + forcefields: ["ff14SB", "lipid17_merged", "phosaa10", "tip3p_HFE_multivalent", "tip3p_standard"] + small_molecule_forcefield: "openff-3.0.0-alpha1b" + partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" + equilibration_time: "1.0 ns" + production_time: "5.0 ns" + vacuum_equilibration_time: + vacuum_production_time: + solvent_equilibration_time: + solvent_production_time: + lambda_functions: "default" + lambda_windows: "11" + lambda_schedule: "" + notes: | + Applies to 36 edges: + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1a, ligand_final=1c, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1a, ligand_final=3b, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1a, ligand_final=5, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1b, ligand_final=1a, solvent={'O'}, cofactors=none, protein={'unknown'} + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1d, ligand_final=1b, solvent={'O'}, cofactors=none, protein={'unknown'} + - etc. + - protocol: "RelativeHybridTopologyProtocol" + notes: | + Detailed protocol settings differ: + - solvation_settings.solvent_padding: 1 -> 1.5 + Applies to 36 edges: + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1a, ligand_final=1c, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1a, ligand_final=3b, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1a, ligand_final=5, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1b, ligand_final=1a, solvent={'O'}, cofactors=none, protein=none + - AlchemicalNetwork-8f0230086292763f9be6b738348307e8 jacs_set-thrombin: ligand_start=1d, ligand_final=1b, solvent={'O'}, cofactors=none, protein=none + - etc. +