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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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| Main Authors: | , , , , |
|---|---|
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3985794/ https://ncbi.nlm.nih.gov/pubmed/24803864 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct401058w |
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