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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society Publishing
2016
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| 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 |