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Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interact...

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Detalhes bibliográficos
Main Authors: Li, Bo, Zhao, Yanxiang
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3778507/
https://ncbi.nlm.nih.gov/pubmed/24058213
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1137/120883426
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