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Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

The accuracy of the empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at...

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Detalhes bibliográficos
Main Authors: Luo, Yun, Jiang, Wei, Yu, Haibo, MacKerell, Alexander D., Roux, Benoît
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3695446/
https://ncbi.nlm.nih.gov/pubmed/23795497
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