Quasi-Chemical Theory and Implicit Solvent Models for Simulations
Abstract
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent model is based upon the quasi-chemical approach, distinct from the common integral equation trunk of the theory of liquid solutions. The physical content of this theory is the hypothesis that a small set of solvent molecules are decisive for these solvation problems. A detailed derivation of the quasi-chemical theory escorts the development of this proposal. The numerical application of the quasi-chemical treatment to Li ion hydration in liquid water is used to motivate and exemplify the quasi-chemical theory. Those results underscore the fact that the quasi-chemical approach refines the path for utilization of ion-water cluster results for the statistical thermodynamics of solutions.
Cite
@article{arxiv.physics/9909004,
title = {Quasi-Chemical Theory and Implicit Solvent Models for Simulations},
author = {Lawrence R. Pratt and Susan B. Rempe},
journal= {arXiv preprint arXiv:physics/9909004},
year = {2009}
}
Comments
30 pages, contribution to Santa Fe Workshop on Treatment of Electrostatic Interactions in Computer Simulation of Condensed Media