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Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models

The binding affinities between a united-atom methane and various model hydrophobic enclosures were studied through high accuracy free energy perturbation methods (FEP). We investigated the non-additivity of the hydrophobic interaction in these systems, measured by the deviation of its binding affini...

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Detalhes bibliográficos
Main Authors: Wang, Lingle, Friesner, Richard A., Berne, B. J.
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3052764/
https://ncbi.nlm.nih.gov/pubmed/21043426
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