Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

Machine learning encompasses a set of tools and algorithms which 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 genera...

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Veröffentlicht in:J Chem Theory Comput
Hauptverfasser: Gkeka, Paraskevi, Stoltz, Gabriel, Farimani, Amir Barati, Belkacemi, Zineb, Ceriotti, Michele, Chodera, John, Dinner, Aaron R., Ferguson, Andrew, Maillet, Jean-Bernard, Minoux, Hervé, Peter, Christine, Pietrucci, Fabio, Silveira, Ana, Tkatchenko, Alexandre, Trstanova, Zofia, Wiewiora, Rafal, Lelièvre, Tony
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2020
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8312194/
https://ncbi.nlm.nih.gov/pubmed/32559068
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00355
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