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Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics

Molecular dynamics (MD) simulations of ions (K(+), Na(+), Ca(2+) and Cl(−)) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of couple...

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Detalles Bibliográficos
Autor principal: Erban, Radek
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society Publishing 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4841651/
https://www.ncbi.nlm.nih.gov/pubmed/27118886
http://dx.doi.org/10.1098/rspa.2015.0556