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Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol

[Image: see text] We recently observed artificial temperature gradients in molecular dynamics (MD) simulations of phase-separating ternary lipid mixtures using the Martini 2 force field. We traced this artifact to insufficiently converged bond length constraints with typical time steps and default s...

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Detalles Bibliográficos
Autores principales:	Fábián, Balázs, Thallmair, Sebastian, Hummer, Gerhard
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018735/ https://www.ncbi.nlm.nih.gov/pubmed/36800179 http://dx.doi.org/10.1021/acs.jctc.2c01032

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