free-energy-perturbation
There are 4 repositories under free-energy-perturbation topic.
choderalab / perses
Experiments with expanded ensembles to explore chemical space
Language:Python 174An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Language:Python 172quantaosun / Dock-MD-FEP
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
Language:Jupyter Notebook 39Cloud 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 that the genearl public could have access to
Language:Jupyter Notebook 20Academic 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). Give it a like if this helps you so that I know this is useful to others.
Language:Jupyter Notebook 17BranniganLab / safep
Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main
Language:Jupyter Notebook 3kehauser / Predicting-resistance-of-clinical-Abl-mutations-to-targeted-kinase-inhibitors-using-FEP
Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
- Language:Fortran 1
