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1. Dock-MD-FEP Dock-MD-FEP Public

   Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

   Jupyter Notebook 57 11

2. Ambertools-OpenMM-MD Ambertools-OpenMM-MD Public

   Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.

   Jupyter Notebook 36 7

3. Dock-MD-BPMD Dock-MD-BPMD Public

   Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

   Jupyter Notebook 3 1

4. labodock_binder labodock_binder Public

   Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

   Jupyter Notebook 5 3

5. binderhub-deploy binderhub-deploy Public

   Forked from sgibson91/binderhub-deploy

   Deploy a BinderHub from scratch on Microsoft Azure

   Shell

6. labodock labodock Public

   Forked from RyanZR/labodock

   LABODOCK: A Colab-Based Molecular Docking Tools. This fork include modified notebooks that different from its original repo

   Jupyter Notebook 1 1