OpenGBSA - Molecular Mechanics / Generalized Born Surface Area Analysis Package
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Updated
Mar 7, 2026 - Python
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mm-gbsa
Here are 4 public repositories matching this topic...
AI-driven de novo drug discovery: LLM-in-the-loop molecular design + Vina docking + MM-GBSA + MD on EGFR T790M/L858R. Runs on a laptop, no commercial software.
openmm computational-chemistry drug-discovery rdkit schrodinger egfr molecular-docking kinase-inhibitors autodock-vina de-novo-design medicinal-chemistry large-language-models claude-api ai-drug-discovery mm-gbsa
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Jun 9, 2026 - HTML
Two-stage virtual screening + 100 ns MD identifying nilotinib and alectinib as complementary BRAF V600E repurposing candidates for Langerhans cell histiocytosis
reproducible-research molecular-dynamics computational-biology openmm computational-chemistry drug-repurposing amber virtual-screening lch mmpbsa autodock-vina braf mm-gbsa braf-v600e langerhans-cell-histiocytosis kinase-inhibitor nilotinib alectinib
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Apr 12, 2026 - Python
All-in-one web platform for protein pocket prediction, ligand docking, ADMET profiling, and MM-GBSA rescoring — powered by P2Rank, AutoDock Vina, RDKit, and OpenMM.
django bioinformatics cheminformatics protein-structure celery drug-discovery docking ligand virtual-screening 3dmol molecular-docking autodock-vina ensemble-docking p2rank interaction-analysis mm-gbsa batch-docking
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Updated
May 20, 2026 - Python
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