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Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation

[Image: see text] In this article, we systematically apply a novel implicit-solvent model, the variational implicit-solvent model (VISM) together with the Coulomb-Field Approximation (CFA), to calculate the hydration free energy of a large set of small organic molecules. Because these molecules have...

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Detalles Bibliográficos
Autores principales:	Guo, Zuojun, Li, Bo, Dzubiella, Joachim, Cheng, Li-Tien, McCammon, J. Andrew, Che, Jianwei
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2013
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3596957/ https://www.ncbi.nlm.nih.gov/pubmed/23505345 http://dx.doi.org/10.1021/ct301087w

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