Journal of chemical information and modelingThermodynamicsSolventsWaterMolecular Dynamics SimulationFormates
Solvent-Inclusive ML/MM Simulations: Assessments of Structural, Dynamical, and Thermodynamic Accuracy.
Varun Gopal, Clara Kirkvold, Adrian Gordon, Jason Goodpaster, Sapna Sarupria
Published: 202610.1021/acs.jcim.5c01939
Abstract
Chemical reactions in solution are central to biological function, synthetic chemistry, and materials design. Accurate modeling of these systems is essential for obtaining mechanistic insights but remains computationally demanding. Hybrid machine-lea…
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