Ensemble-Based Approaches Ensure Reliability and Reproducibility.

Reproducibility of Results Molecular Dynamics Simulation

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
27 Nov 2023
Historique:
medline: 28 11 2023
pubmed: 15 11 2023
entrez: 15 11 2023
Statut: ppublish

Résumé

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?

Identifiants

DOI: 10.1021/acs.jcim.3c01654 PMID: 37965695 PMC: PMC10685440
pubmed: 37965695
doi: 10.1021/acs.jcim.3c01654
pmc: PMC10685440
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

6959-6963

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Auteurs

Shunzhou Wan (S)

Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
ORCID: 0000-0001-7192-1999

Agastya P Bhati (AP)

Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.

Alexander D Wade (AD)

Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.

Peter V Coveney (PV)

Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
Advanced Research Computing Centre, University College London, London WC1H 0AJ, U.K.
Institute for Informatics, Faculty of Science, University of Amsterdam, 1098XH Amsterdam, The Netherlands.
ORCID: 0000-0002-8787-7256

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Classifications MeSH

questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Méthodologie en recherche épidémiologique › Reproductibilité des résultats › Ensemble-Based Approaches Ensure Reliability...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Ensemble-Based Approaches Ensure Reliability...