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Treating ion distribution with Gaussian-based smooth dielectric function in DelPhi

The standard treatment of ions in the framework of the Poisson-Boltzmann equation relies on molecular surfaces, which are commonly constructed along with the Stern layer. The molecular surface determines where ions can be present. In the Gaussian-based smooth dielectric function in DelPhi, smooth bo...

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Detalles Bibliográficos
Publicado en:J Comput Chem
Autores principales: Jia, Zhe, Li, Lin, Chakravorty, Arghya, Alexov, Emil
Formato: Artigo
Lenguaje:Inglês
Publicado: 2017
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC5495612/
https://ncbi.nlm.nih.gov/pubmed/28602026
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24831
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