Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis. NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. Journal of Chemical Information and Computer Sciences, 63(18):5701-5708, September 2023. [doi]
@article{GalvelisVDFEMCF23,
title = {NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics},
author = {Raimondas Galvelis and Alejandro Varela-Rial and Stefan Doerr and Roberto Fino and Peter K. Eastman and Thomas E. Markland and John D. Chodera and Gianni De Fabritiis},
year = {2023},
month = {September},
doi = {10.1021/acs.jcim.3c00773},
url = {https://doi.org/10.1021/acs.jcim.3c00773},
researchr = {https://researchr.org/publication/GalvelisVDFEMCF23},
cites = {0},
citedby = {0},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {63},
number = {18},
pages = {5701-5708},
}