Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
11 Aug 2020
11 Aug 2020
Historique:
pubmed:
20
6
2020
medline:
1
4
2021
entrez:
20
6
2020
Statut:
ppublish
Résumé
Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from the enormous amounts of data generated by simulation of complex systems. We provide here a review of our current understanding of goals, benefits, and limitations of machine learning techniques for computational studies on atomistic systems, focusing on the construction of empirical force fields from ab initio databases and the determination of reaction coordinates for free energy computation and enhanced sampling.
Identifiants
pubmed: 32559068
doi: 10.1021/acs.jctc.0c00355
pmc: PMC8312194
mid: NIHMS1721745
doi:
Substances chimiques
Proteins
0
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
4757-4775Subventions
Organisme : NCI NIH HHS
ID : P30 CA008748
Pays : United States
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