3 results found Sort:

choderalab
yank choderalab
72
181
mit
24
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
mskcc openmm python alchemical free-energy drug-discovery molecular-dynamics free-energy-perturbation molecular-dynamics-simulation alchemical-free-energy-calculations
Created 2013-10-22
3,094 commits to master branch, last one 2 years ago
choderalab
perses choderalab
51
181
mit
21
Experiments with expanded ensembles to explore chemical space
openmm python simulation molecular-design expanded-ensembles molecular-dynamics relative-free-energy free-energy-perturbation
Created 2014-11-24
3,843 commits to main branch, last one 11 months ago
quantaosun
Dock-MD-FEP quantaosun
9
48
mit
2
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
gpu simulation medicinal-chemistry free-energy-perturbation
Created 2022-09-17
159 commits to main branch, last one 3 months ago