Implicit nonpolar solvent models.
We have systematically analyzed a new nonpolar solvent model that separates nonpolar solvation free energy into repulsive and attractive components. Our analysis shows that either molecular surfaces or volumes can be used to correlate with repulsive free energies of tested molecules in explicit solvent with correlation coefficients higher than 0.99. In addition, the attractive free energies in explicit solvent can also be reproduced with the new model with a correlation coefficient higher than 0.999. Given each component optimized, the new nonpolar solvent model is found to reproduce monomer nonpolar solvation free energies in explicit solvent very well. However, the overall accuracy of the nonpolar solvation free energies is lower than that of each component. In the more challenging dimer test cases, the agreement of the new model with explicit solvent is less impressive. Nevertheless, it is found that the new model works reasonably well for reproducing the relative nonpolar free energy landscapes near the global minimum of the dimer complexes.
Tan
Chunhu
C
Department of Molecular Biology and Biochemistry, University of California, Irvine, California 92697-3900, USA.
Tan
Yu-Hong
YH
Luo
Ray
R
D020029:Base Pairing; D003198:Computer Simulation; D019281:Dimerization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D009010:Monte Carlo Method; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics
D012997:Solvents