Session T7: Physics, Chemistry and Biology of the Hydrophobic Effect

5:45 PM–8:09 PM, Wednesday, March 15, 2006
Baltimore Convention Center - 307

Sponsoring Unit: DBP
Chair: Chao Tang, University of California, San Francisco

Abstract ID: BAPS.2006.MAR.T7.1

Abstract: T7.00001 : The Hydrophobic Effect ab initio

5:45 PM–6:21 PM

Preview Abstract

Author:

  Je-Luen Li
    (Princeton University)

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.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.T7.1