ArticleJournal of chemical information and modeling2026
CHARMM-GUI Hybrid ML/MM Builder for Hybrid Machine Learning and Molecular Mechanical Modeling and Simulations.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Recent advances in machine learning (ML) have enabled new developments in molecular dynamics simulation. Neural network potentials (NNPs) trained on quantum mechanical (QM) data provide highly accurate descriptions of drug-like molecules. Analogous to a QM and molecular mechanical (QM/MM) approach, hybrid ML/MM simulations employ NNPs to describe a localized region of the system, such as a ligand, while the rest of the system is treated using classical MM force fields. This hybrid framework enables simulations of protein-ligand complexes with near-QM accuracy for the ligand at a substantially reduced computational cost. CHARMM-GUI
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