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.

Original languageEnglish (US)
Pages (from-to)2626-2630
Number of pages5
JournalProceedings of the National Academy of Sciences of the United States of America
Volume104
Issue number8
DOIs
StatePublished - Feb 20 2007

All Science Journal Classification (ASJC) codes

  • General

Keywords

  • Hydrophobicity
  • Molecular dynamics

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