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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Bibliografiske detaljer
Udgivet i: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
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2020
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ARTICLES
Online adgang: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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