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

Internet

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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