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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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Dades bibliogràfiques
Publicat a:J Chem Phys
Autors principals: 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
Idioma:Inglês
Publicat: AIP Publishing LLC 2020
Matèries:
Accés en línia: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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