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Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell

Building on the SVPE (surface and volume polarization for electrostatics) model for electrostatic contributions to the free energy of solvation with explicit consideration of both surface and volume polarization effects, on the SMx approach to including first-solvation-shell contributions, and on th...

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Detalhes bibliográficos
Main Authors: Liu, Junjun, Kelly, Casey P., Goren, Alan C., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Zhan, Chang-Guo
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2856966/
https://ncbi.nlm.nih.gov/pubmed/20419072
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100025j
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