title: Variational Implicit Solvation with Poisson-Boltzmann Theory.
abstract: We incorporate the Poisson-Boltzmann (PB) theory of electrostatics into our variational implicit-solvent model (VISM) for the solvation of charged molecules in an aqueous solvent. In order to numerically relax the VISM free-energy functional by our level-set method, we develop highly accurate methods for solving the dielectric PB equation and for computing the dielectric boundary force. We also apply our VISM-PB theory to analyze the solvent potentials of mean force and the effect of charges on the hydrophobic hydration for some selected molecular systems. These include some single ions, two charged particles, two charged plates, and the host-guest system Cucurbit[7]uril and Bicyclo[2.2.2]octane. Our computational results show that VISM with PB theory can capture well the sensitive response of capillary evaporation to the charge in hydrophobic confinement and the polymodal hydration behavior and can provide accurate estimates of binding affinity of the host-guest system. We finally discuss several issues for further improvement of VISM.
authors.affiliation: Department of Mathematics and Center for Theoretical Biological Physics, University of California , San Diego, La Jolla, California 92093-0112, United States.
authors.forename: Shenggao
authors.initials: S
authors.lastname: Zhou
authors.affiliation: Department of Mathematics, University of California , San Diego, La Jolla, California 92093-0112, United States.
authors.forename: Li-Tien
authors.initials: LT
authors.lastname: Cheng
authors.affiliation: Soft Matter and Functional Materials, Helmholtz-Center Berlin, 14109 Berlin, Germany, and Physics Department, Humboldt-University of Berlin , 12489 Berlin, Germany.
authors.forename: Joachim
authors.initials: J
authors.lastname: Dzubiella
authors.affiliation: Department of Mathematics and Center for Theoretical Biological Physics, University of California , San Diego, La Jolla, California 92093-0112, United States.
authors.forename: Bo
authors.initials: B
authors.lastname: Li
authors.affiliation: Department of Chemistry and Biochemistry, Department of Pharmacology, Center for Theoretical Biological Physics, and Howard Hughes Medical Institute, University of California , San Diego, La Jolla, California 92093-0365, United States.
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon