Loading...
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...
Saved in:
| Published in: | Proc Math Phys Eng Sci |
|---|---|
| Main Author: | |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
The Royal Society Publishing
2016
|
| Subjects: | |
| Online Access: | 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 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|