Cavity Particle in Aqueous Solution with a Hydrophobic Solute: Structure, Energetics, and Functionals.

ABSTRACT: Endpoints density functional theory (DFT) provides a framework for calculating the excess chemical potential of a solute in solution using solvent distribution functions obtained from both physical endpoints of a hypothetical charging process which transforms the solvent density from that of the pure liquid to the solution state. In this work, the endpoints DFT equations are formulated in terms of the indirect (solvent-mediated) contribution ω(x) to the solute-solvent potential of mean force, and their connections are established with the conventional DFT expressions which are based on the use of direct correlation functions. ω actually corresponds to the free-energy cost to move a cavity particle (a tagged solvent molecule which interacts with the other solvent molecules but not th

SUBMITTER: Zhang BW 

PROVIDER: S-EPMC8083014 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature