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On the Dielectric Boundary in Poisson-Boltzmann Calculations

In applying the Poisson-Boltzmann (PB) equation for calculating the electrostatic free energies of solute molecules, an open question is how to specify the boundary between the low-dielectric solute and the high-dielectric solvent. Two common specifications of the dielectric boundary, as the molecul...

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Detalhes bibliográficos
Main Authors: Tjong, Harianto, Zhou, Huan-Xiang
Formato: Artigo
Idioma:Inglês
Publicado em: 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3538373/
https://ncbi.nlm.nih.gov/pubmed/23304097
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct700319x
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