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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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| Publicat a: | Proc Math Phys Eng Sci |
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| Autor principal: | |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
The Royal Society Publishing
2016
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4841651/ https://ncbi.nlm.nih.gov/pubmed/27118886 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rspa.2015.0556 |
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