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 language | English (US) |
|---|---|
| Pages (from-to) | 2626-2630 |
| Number of pages | 5 |
| Journal | Proceedings of the National Academy of Sciences of the United States of America |
| Volume | 104 |
| Issue number | 8 |
| DOIs | |
| State | Published - Feb 20 2007 |
All Science Journal Classification (ASJC) codes
- General
Keywords
- Hydrophobicity
- Molecular dynamics