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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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, 2026-08-15 opening) 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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May 13, 2026 - HTML
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