Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms.

ABSTRACT: Continuum solvation models provide appealing alternatives to explicit solvent methods because of their ability to reproduce solvation effects while alleviating the need for expensive sampling. Our previous work has demonstrated that Poisson-Boltzmann methods are capable of faithfully reproducing polar explicit solvent forces for dilute protein systems; however, the popular solvent-accessible surface area model was shown to be incapable of accurately describing nonpolar solvation forces at atomic-length scales. Therefore, alternate continuum methods are needed to reproduce nonpolar interactions at the atomic scale. In the present work, we address this issue by supplementing the solvent-accessible surface area model with additional volume and dispersion integral terms suggested by scaled par

SUBMITTER: Wagoner JA 

PROVIDER: S-EPMC1482494 | biostudies-literature | 2006 May

REPOSITORIES: biostudies-literature