Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models.
An implicit solvent model is presented that couples hydrophobic, dispersion, and electrostatic solvation energies by minimizing the system Gibbs free energy with respect to the solvent volume exclusion function. The solvent accessible surface is the output of the theory. The method is illustrated with the solvation of simple solutes on different length scales and captures the sensitivity of hydration to the particular form of the solute-solvent interactions in agreement with recent computer simulations.
Dzubiella
J
J
NSF Center for Theoretical Biological Physics (CTBP), and Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093-0365, USA. jdzubiella@ucsd.edu
Swanson
J M J
JM
McCammon
J A
JA
D000473:Alkanes / Q000737:chemistry; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D012997:Solvents / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
D000473:Alkanes; D012997:Solvents