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Gaussian-Based Smooth Dielectric Function: A Surface-Free Approach for Modeling Macromolecular Binding in Solvents

Conventional modeling techniques to model macromolecular solvation and its effect on binding in the framework of Poisson-Boltzmann based implicit solvent models make use of a geometrically defined surface to depict the separation of macromolecular interior (low dielectric constant) from the solvent...

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Dettagli Bibliografici
Pubblicato in:Front Mol Biosci
Autori principali: Chakravorty, Arghya, Jia, Zhe, Peng, Yunhui, Tajielyato, Nayere, Wang, Lisi, Alexov, Emil
Natura: Artigo
Lingua:Inglês
Pubblicazione: Frontiers Media S.A. 2018
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5881404/
https://ncbi.nlm.nih.gov/pubmed/29637074
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2018.00025
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