8 skills found
GHeinzelmann / BAT.pyThe Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.
ale94mleon / BindFlowA snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
freeenergylab / FEP SPell ABFEFEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
bigginlab / ABFE WorkflowThis is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
bayer-science-for-a-better-life / Abfe BenchmarkNo description available
schrodinger / Public ABFEP DataNo description available
jeff231li / Alchemical Protein LigandScripts to perform alchemical ABFE in OpenMM
michellab / Automated ABFE PaperInputs and code to reproduce the results and analysis from "Automated Adaptive Absolute Binding Free Energy Calculations"
