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rbfe

Here are 2 public repositories matching this topic...

sheenam1509 / self-rbfe

Input files for self-rbfe

enhanced-sampling alchemical-free-energy-calculations metadynamics-simulations rbfe conformational-sampling relative-binding alchemical-transfer-method

Updated Oct 19, 2023
R

budimir-ilic / alchemical-free-energy-cadd

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

Updated Jul 4, 2026
Python

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