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Variational Implicit Solvation with Poisson–Boltzmann Theory

[Image: see text] We incorporate the Poisson–Boltzmann (PB) theory of electrostatics into our variational implicit-solvent model (VISM) for the solvation of charged molecules in an aqueous solvent. In order to numerically relax the VISM free-energy functional by our level-set method, we develop high...

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Detalles Bibliográficos
Autores principales:	Zhou, Shenggao, Cheng, Li-Tien, Dzubiella, Joachim, Li, Bo, McCammon, J. Andrew
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985794/ https://www.ncbi.nlm.nih.gov/pubmed/24803864 http://dx.doi.org/10.1021/ct401058w

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