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

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

Journal title: Journal of Chemical Information and Modeling

Journal number: 63

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 5701-5708

DOI identifier: 10.1021/acs.jcim.3c00773

ISSN: 1549-9596