Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

Autor: Sachini P. Kadaoluwa Pathirannahalage, Tu C. Le, Margarida F. Costa Gomes, Aaron Elbourne, David A. Winkler, Christopher F McConville, Tamar L. Greaves, Nastaran Meftahi, Quinn A. Besford, Agilio A. H. Padua, Andrew J. Christofferson, Alessia C G Weiss

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (9), pp.4521-4536. ⟨10.1021/acs.jcim.1c00794⟩
Journal of Chemical Information and Modeling, 2021, 61 (9), pp.4521-4536. ⟨10.1021/acs.jcim.1c00794⟩

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions, mixtures, and materials settings. It therefore forms the basis for all molecular dynamics simulations of biological phenomena, as well as for many chemical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4dcb78f7175a2e72a5dfdf229ada03b0
https://hal.archives-ouvertes.fr/hal-03365766

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

Autor: Quinn A. Besford, Tamar L. Greaves, Aaron Elbourne, Alessia C G Weiss, Nastaran Meftahi, Margarida F. Costa Gomes, Christopher F McConville, Agilio A. H. Padua, Tu C. Le, Sachini P. Kadaoluwa Pathirannahalage, Andrew J. Christofferson, David A. Winkler

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions, mixtures, and materials settings. It therefore forms the basis for all molecular dynamics simulations of biological phenomena, as well as for many chemical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2089294ffba57852cd75cf79bb9ec353
https://doi.org/10.33774/chemrxiv-2021-0dt3n