A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide solutions (MX), where M = Li(+), Na(+), K(+), Rb(+), Cs(+) and X = F(−), Cl(−), Br(−), I(−), and their interactions with biomolecules. The models are specifically designed to reproduce the experimental Ki...

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Bibliografiske detaljer
Main Authors: Gee, Moon Bae, Cox, Nicholas R., Jiao, Yuanfang, Bentenitis, Nikolaos, Weeerasinghe, Samantha, Smith, Paul E.
Format: Artigo
Sprog:Inglês
Udgivet: 2011
Fag:
Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3141341/
https://ncbi.nlm.nih.gov/pubmed/21789033
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100517z
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