Ensemble-Based Approaches Ensure Reliability and Reproducibility

[Image: see text] It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ens...

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Autores principales: Wan, Shunzhou, Bhati, Agastya P., Wade, Alexander D., Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10685440/
https://www.ncbi.nlm.nih.gov/pubmed/37965695
http://dx.doi.org/10.1021/acs.jcim.3c01654
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author Wan, Shunzhou
Bhati, Agastya P.
Wade, Alexander D.
Coveney, Peter V.
author_facet Wan, Shunzhou
Bhati, Agastya P.
Wade, Alexander D.
Coveney, Peter V.
author_sort Wan, Shunzhou
collection PubMed
description [Image: see text] It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ensemble simulation to calculate quantities of interest?
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spelling pubmed-106854402023-11-30 Ensemble-Based Approaches Ensure Reliability and Reproducibility Wan, Shunzhou Bhati, Agastya P. Wade, Alexander D. Coveney, Peter V. J Chem Inf Model [Image: see text] It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ensemble simulation to calculate quantities of interest? American Chemical Society 2023-11-15 /pmc/articles/PMC10685440/ /pubmed/37965695 http://dx.doi.org/10.1021/acs.jcim.3c01654 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Wan, Shunzhou
Bhati, Agastya P.
Wade, Alexander D.
Coveney, Peter V.
Ensemble-Based Approaches Ensure Reliability and Reproducibility
title Ensemble-Based Approaches Ensure Reliability and Reproducibility
title_full Ensemble-Based Approaches Ensure Reliability and Reproducibility
title_fullStr Ensemble-Based Approaches Ensure Reliability and Reproducibility
title_full_unstemmed Ensemble-Based Approaches Ensure Reliability and Reproducibility
title_short Ensemble-Based Approaches Ensure Reliability and Reproducibility
title_sort ensemble-based approaches ensure reliability and reproducibility
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10685440/
https://www.ncbi.nlm.nih.gov/pubmed/37965695
http://dx.doi.org/10.1021/acs.jcim.3c01654
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