Modular program for FEP/US calculations

Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

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). Give it a like if this helps you so that I know this is useful to others.

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

Portfolio of mini-projects for upskilling in ML applied to Cheminformatics and Computational Chemistry

Experiments with expanded ensembles to explore chemical space

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 that the genearl public could have access to

Advanced tutorial for the GROMOS software for biomolecular simulation

Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/

CHARMM scripts for protein-ligand simulation setup, dynamics and analysis

Alchemical Free Energy Calculations with Grand Canonical Ensemble