Molecular realism in default models for information theories of hydrophobic effects

被引:39
作者
Gomez, MA [1 ]
Pratt, LR [1 ]
Hummer, G [1 ]
Garde, S [1 ]
机构
[1] Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 18期
关键词
D O I
10.1021/jp990337r
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This tercer considers several physical arguments about contributions to hydrophobic hydration of inert gases, constructs default models to test them within information theories, and gives information theory predictions using those default models with moment information drawn from simulation of liquid water. Tested physical features include packing or steric effects, the role of attractive forces that lower the solvent pressure, and the roughly tetrahedral coordination of water molecules in liquid water. Packing effects (hard-sphere default model) and packing effects plus attractive forces (Lennard-Jones default model) are ineffective in improving the prediction of hydrophobic hydration free energies of inert gases over the previously used fiat default model. However, a conceptually simple cluster Poisson model that incorporates tetrahedral coordination structure in the default model is effective for these predictions. These results provide a partial rationalization of the remarkable performance of the flat default model with two moments in previous applications. The cluster Poisson default model thus will be the subject of further refinement.
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页码:3520 / 3523
页数:4
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