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

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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Bibliographic Details
Main Authors: Arghya Chakravorty, Zhe Jia, Yunhui Peng, Nayere Tajielyato, Lisi Wang, Emil Alexov
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-03-01
Series:Frontiers in Molecular Biosciences
Subjects:
Gaussian-based dielectric function
binding
macromolecular interactions
Poisson-Boltzmann equation
macromolecular solvation
surface free
Online Access:http://journal.frontiersin.org/article/10.3389/fmolb.2018.00025/full

Internet

http://journal.frontiersin.org/article/10.3389/fmolb.2018.00025/full

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