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On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size

Computational simulations, akin to wetlab experimentation, are subject to statistical fluctuations. Assessing the magnitude of these fluctuations, that is, assigning uncertainties to the computed results, is of critical importance to drawing statistically reliable conclusions. Here, we use a simulat...

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Detalhes bibliográficos
Publicado no:eLife
Main Authors: Gapsys, Vytautas, de Groot, Bert L
Formato: Artigo
Idioma:Inglês
Publicado em: eLife Sciences Publications, Ltd 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7481008/
https://ncbi.nlm.nih.gov/pubmed/32812868
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.7554/eLife.57589
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