NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics

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Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

Published: 2023, Last Modified: 12 Jan 2025J. Chem. Inf. Model. 2023EveryoneRevisionsBibTeXCC BY-SA 4.0