Coarse graining molecular dynamics with graph neural networks

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at an atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it are consistent with the conclusions we would draw from a...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Husic, Brooke E., Charron, Nicholas E., Lemm, Dominik, Wang, Jiang, Pérez, Adrià, Majewski, Maciej, Krämer, Andreas, Chen, Yaoyi, Olsson, Simon, de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2020
Assuntos:
ARTICLES
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7671749/
https://ncbi.nlm.nih.gov/pubmed/33218238
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0026133
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