On the Modeling of Polar Component of Solvation Energy using Smooth Gaussian-Based Dielectric Function.

ABSTRACT: 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 (J Chem Theory Comput. 2013 Apr 9; 9(4): 2126-2136.). Here we examine various aspects of the modeling of polar solvation energy in such inhomogeneous systems in te

SUBMITTER: Li L 

PROVIDER: S-EPMC4092036 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature