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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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| Publicado no: | J Comput Chem |
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| Autor principal: | |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| 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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