Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

[Image: see text] Classical molecular dynamics is a computer simulation technique that is in widespread use across many areas of science, from physics and chemistry to materials, biology, and medicine. The method continues to attract criticism due its oft-reported lack of reproducibility which is in...

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Detalles Bibliográficos
Autores principales: Vassaux, Maxime, Wan, Shunzhou, Edeling, Wouter, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389531/
https://www.ncbi.nlm.nih.gov/pubmed/34280310
http://dx.doi.org/10.1021/acs.jctc.1c00526

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389531/
https://www.ncbi.nlm.nih.gov/pubmed/34280310
http://dx.doi.org/10.1021/acs.jctc.1c00526

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