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Implicit treatment of solvent dispersion forces in protein simulations

A model is proposed for the evaluation of dispersive forces in a continuum solvent representation for use in large-scale computer simulations. It captures the short and long-range effects of water-exclusion in conditions of partial and anisotropic hydration. The model introduces three parameters, on...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Autor principal: Hassan, Sergio A.
Formato: Artigo
Idioma:Inglês
Publicado em: 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4640197/
https://ncbi.nlm.nih.gov/pubmed/24919463
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23655
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