|Title||Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.|
|Publication Type||Journal Article|
|Year of Publication||2007|
|Authors||Li, J-L, Car, R, Tang, C, Wingreen, NS|
|Journal||Proc Natl Acad Sci U S A|
|Date Published||2007 Feb 20|
We employ fully quantum-mechanical molecular dynamics simulations to evaluate the force between two methanes dissolved in water, as a model for hydrophobic association. A stable configuration is found near the methane-methane contact separation, while a shallow second potential minimum occurs for the solvent-separated configuration. The strength and shape of the potential of mean force are in conflict with earlier classical force-field simulations but agree well with a simple hydrophobic burial model which is based on solubility experiments. Examination of solvent dynamics reveals stable water cages at several specific methane-methane separations.
|Alternate Journal||Proc. Natl. Acad. Sci. U.S.A.|