Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.
Publication Year
2007
Type
Journal Article
Abstract
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.
Journal
Proc Natl Acad Sci U S A
Volume
104
Issue
8
Pages
2626-30
Date Published
02/2007
ISSN Number
0027-8424
Alternate Journal
Proc. Natl. Acad. Sci. U.S.A.
PMID
17299045