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embed membrane proteins in the vesicles #2

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McHaillet opened this issue Jan 20, 2023 · 0 comments
Open

embed membrane proteins in the vesicles #2

McHaillet opened this issue Jan 20, 2023 · 0 comments

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@McHaillet
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Membrane proteins can easily be placed in the vesicle simulation. They just need to be oriented with the membrane on the xy-plane of their coordinate system. The user should also provide an input for the z-height of the membrane relative to the macromolecules coordinates.

Biggest issues for implementation:

  • memory concerns for sampling of atoms to electrostatic potential for GPUs (and time for CPU)
  • ground truth annotations of the particles: class mask needs to be generated per vesicle and classes need to remain unique for each simulation
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