publication . Other literature type . Article . 2014

On the modeling of polar component of solvation energy using smooth Gaussian-based dielectric function

Lin Li;
Open Access English
  • Published: 01 May 2014
Abstract
<jats:p> Traditional implicit methods for modeling electrostatics in biomolecules use a two-dielectric approach: a biomolecule is assigned low dielectric constant while the water phase is considered as a high dielectric constant medium. However, such an approach treats the biomolecule–water interface as a sharp dielectric border between two homogeneous dielectric media and does not account for inhomogeneous dielectric properties of the macromolecule as well. Recently we reported a new development, a smooth Gaussian-based dielectric function which treats the entire system, the solute and the water phase, as inhomogeneous dielectric medium (Li L, Li C, Zhang Z, Al...
Subjects
arXiv: Physics::Optics
free text keywords: Article, Physical and Theoretical Chemistry, Computational Theory and Mathematics, Computer Science Applications, Polar, Poisson–Boltzmann equation, Solvation, Dielectric, Gaussian, symbols.namesake, symbols, Finite difference method, Physics, Electrostatics, High-κ dielectric, Computational chemistry
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publication . Other literature type . Article . 2014

On the modeling of polar component of solvation energy using smooth Gaussian-based dielectric function

Lin Li;