Ensemble-Based Approaches Ensure Reliability and Reproducibility-Reference-Cited by-同舟云学术

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Ensemble-Based Approaches Ensure Reliability and Reproducibility

Published:2023-11-15 Issue:22 Volume:63 Page:6959-6963
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wan Shunzhou¹^ORCID,Bhati Agastya P.¹,Wade Alexander D.¹,Coveney Peter V.¹²³^ORCID

Affiliation:

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

2. Advanced Research Computing Centre, University College London, London WC1H 0AJ, U.K.

3. Institute for Informatics, Faculty of Science, University of Amsterdam, 1098XH Amsterdam, The Netherlands

Funder

Engineering and Physical Sciences Research Council

Medical Research Council

H2020 Future and Emerging Technologies

H2020 Research Infrastructures

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01654

Reference29 articles.

1. Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications

2. On the calculation of equilibrium thermodynamic properties from molecular dynamics

3. Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations

4. A statistical approach to the interpretation of molecular dynamics simulations of calmodulin equilibrium dynamics

5. Molecular dynamics simulations of vibrated granular gases

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