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Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.

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.

SUBMITTER: Li JL

PROVIDER: S-EPMC1815233 | biostudies-literature | 2007 Feb

REPOSITORIES: biostudies-literature

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Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.

Li Je-Luen JL Car Roberto R Tang Chao C Wingreen Ned S NS

Proceedings of the National Academy of Sciences of the United States of America 20070213 8

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 ...[more]

PMID: 17299045

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