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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |