A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
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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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Jul 4, 2026 - Python
Open-source autonomous in silico drug-discovery pipeline for Korean traditional medicine: Boltz-2 + OpenFold3 + AQAffinity + REINVENT4 + OpenMM ABFE + cost-aware multi-fidelity BO scheduler. 19 bioRxiv preprints. Recover Korean Medicine Clinic (Seoul, opening planned for September 7, 2026) translational anchor.
ai openmm drug-discovery biorxiv dermatology bayesian-optimization natural-products in-silico multi-fidelity admet abfe korean-medicine boltz-2 openfold3 aqaffinity reinvent4
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Aug 28, 2026 - HTML
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