free-energy-perturbation topic
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free-energy-perturbation repositories
yank
172
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An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
perses
174
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50
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Experiments with expanded ensembles to explore chemical space
Dock-MD-FEP
39
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7
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Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
NAMD-FEP
20
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5
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Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is probably one of the fastest FEP simulation with FREE GPU hardwares...
FEP-Minus
17
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Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community)....