@article{90566,
  author = {Je-Luen Li and Roberto Car and Chao Tang and Ned Wingreen},
  title = {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. },
  year = {2007},
  journal = {Proc Natl Acad Sci U S A},
  volume = {104},
  pages = {2626-30},
  month = {02/2007},
  issn = {0027-8424},
  doi = {10.1073/pnas.0610945104},
  language = {eng},
}