👨💻 FEPA: FE(P) Pocket Analyzer
ABFEs or absolute binding free energies calculations is a computational method to estimate protein-ligand binding affinities using an alchemical thermodynamic cycle. However, ABFE calculations are a limited by the quality of sampling and the accuracy of the force field used. FE(P) Pocket Analyzer (FEPA) is a package that has the tools required to investigate ABFE simulations for common sampling issues like apo state issues, binding pocket resolvation, ligand binding conformation. FEPA also has workflows to setup and run REUS calculations to correct for apo state issues. FEPA is currently under development and is available on GitHub at FEPA. ...