Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms.
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 particle models and Weeks-Chandler-Andersen theory, respectively. This more complete nonpolar implicit solvent model shows very good agreement with explicit solvent results and suggests that, although often overlooked, the inclusion of appropriate dispersion and volume terms are essential for an accurate implicit solvent description of atomic-scale nonpolar forces.
Wagoner
Jason A
JA
Departments of Biomedical Engineering, Center for Computational Biology, Washington University, 700 South Euclid Avenue, Campus Box 8036, St. Louis, MO 63110, USA.
Baker
Nathan A
NA
D003198:Computer Simulation; D006838:Hydrocarbons / Q000737:chemistry; D008956:Models, Chemical; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D012997:Solvents / Q000737:chemistry*
D006838:Hydrocarbons; D011506:Proteins; D012997:Solvents