A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
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Updated
May 9, 2026 - Python
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abfe
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Alchemical free-energy and FEP workflows for computer-aided drug discovery.
molecular-dynamics computational-chemistry drug-discovery free-energy cadd alchemical-free-energy fep openfe medicinal-chemistry rbfe abfe
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Updated
Jul 4, 2026 - Python
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