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Related Experiment Videos

Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them.

Tanya M Raschke1, Michael Levitt

  • 1Department of Structural Biology, Fairchild Building, Room D-100, Stanford University School of Medicine, Stanford, CA 94305, USA. raschke@stanford.edu

Proceedings of the National Academy of Sciences of the United States of America
|May 4, 2005
PubMed
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The hydrophobic effect arises from water

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Biophysics

Background:

  • The hydrophobic effect is crucial for protein folding and self-assembly.
  • Previous studies suggested water restructuring around nonpolar solutes drives this effect.
  • However, detailed orientational changes of water molecules remained less understood.

Purpose of the Study:

  • To investigate the orientational changes of water molecules around nonpolar solutes (benzene and cyclohexane).
  • To quantify water-water interactions within and between hydration shells.
  • To elucidate the structural origins of the hydrophobic effect at a molecular level.

Main Methods:

  • Molecular dynamics simulations were used to model water-solute interactions.
  • Spatial orientation functions and radial/angular distribution functions were computed.

Related Experiment Videos

  • Analysis of water-water hydrogen bonding structure within and between hydration shells.

    • Main Results:

    • Both benzene and cyclohexane exhibit a dense first hydration shell.
    • Water molecules hydrogen-bonded to benzene show strong orientation preferences.
    • Water molecules around cyclohexane display weaker orientational tendencies.
    • Increased hydrogen bonding structure is observed within the first hydration shell.
    • Reduced hydrogen bonding structure occurs between the first and second hydration shells.

    Conclusions:

    • Water molecule orientation is a key factor in the hydrophobic effect, particularly for aromatic solutes like benzene.
    • The degree of water restructuring and hydrogen bonding differs significantly between aromatic and aliphatic nonpolar solutes.
    • These findings provide a more comprehensive understanding of the molecular mechanisms underlying the hydrophobic effect.