文档介绍：J. Phys. Chem. B 2004, 108, 15865-15872 15865
Quantum and Classical Molecular Dynamics Simulations of Hydrophobic Hydration
Structure around Small Solutes
Jeffrey C. Grossman,* Eric Schwegler, and Giulia Galli
Lawrence LiVermore National Laboratory, 7000 East AVenue, LiVermore, California 94550
ReceiVed: July 6, 2004; In Final Form: July 22, 2004
We present bination of classical and first principles molecular dynamics simulations of hydrophobic
hydration structure. Our results show that water molecules surrounding two small hydrophobic solutes are
oriented in a similar fashion, and that the driving force for this orientation is the water-water interaction
rather than the water-solute interaction. In contrast, the spatial distribution of water around the hydrophobic
solute is strongly influenced by the solute, and the driving force for the observed distribution is largely a
steric effect. In addition to the size and structure of the solute, we find that the spatial distribution of water
is sensitive to pressure. Using quantum simulations as a benchmark for classical potentials, we evaluate the
accuracy of several empirical based models in predicting detailed information regarding the structure of water
around small hydrophobic solutes. Our results demonstrate that the radial and spatial distribution of water
molecules around different solutes obtained