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A Comparative Kirkwood-Buff Study of Aqueous Methanol Solutions Modeled by the CHARMM Additive and Drude Polarizable Force Fields

A comparative study on aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields was carried out by employing Kirkwood-Buff analysis. It was shown that both models reproduced the experimental Kirkwood-Buff integrals and excess coordination numbers adequately well o...

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Hlavní autoři: Lin, Bin, He, Xibing, MacKerell, Alexander D.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2013
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On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3787518/
https://ncbi.nlm.nih.gov/pubmed/23947568
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp4061889
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