Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method.

ABSTRACT: A spatially resolved version of the density-functional method for solvation thermodynamics is presented by extending the free-energy functional previously established in the one-dimensional, energy representation and formulating a new expression in a mixed four-dimensional representation (three dimensions for position and one dimension for energy). The space was further divided into a set of discrete regions with respect to the relative position of a solvent molecule from the solute, and the spatially decomposed energetics of solvation were analyzed for small molecules with a methyl, amine, or hydroxyl group and alanine dipeptide in solvent water. It was observed that the density of the solvation free energy is weakly dependent on the solute site in the excluded-volume region and is distin

SUBMITTER: Ishii Y 

PROVIDER: S-EPMC6570404 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature