dorsal/arxiv
View SchemaMolecular Realism in Default Models for Information Theories of Hydrophobic Effects
| Authors | M. A. Gomez, L. R. Pratt, G. Hummer, S. Garde |
|---|---|
| Categories | |
| ArXiv ID | physics/9901030 |
| URL | https://arxiv.org/abs/physics/9901030 |
Abstract
This letter 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 Gibbs and flat default models. However, a conceptually simple cluster Poisson model that incorporates tetrahedral coordination structure in the default model is one of the better performers 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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"abstract": "This letter considers several physical arguments about contributions to\nhydrophobic hydration of inert gases, constructs default models to test them\nwithin information theories, and gives information theory predictions using\nthose default models with moment information drawn from simulation of liquid\nwater. Tested physical features include: packing or steric effects, the role of\nattractive forces that lower the solvent pressure, and the roughly tetrahedral\ncoordination of water molecules in liquid water. Packing effects (hard sphere\ndefault model) and packing effects plus attractive forces (Lennard-Jones\ndefault model) are ineffective in improving the prediction of hydrophobic\nhydration free energies of inert gases over the previously used Gibbs and flat\ndefault models. However, a conceptually simple cluster Poisson model that\nincorporates tetrahedral coordination structure in the default model is one of\nthe better performers for these predictions. These results provide a partial\nrationalization of the remarkable performance of the flat default model with\ntwo moments in previous applications. The cluster Poisson default model thus\nwill be the subject of further refinement.",
"arxiv_id": "physics/9901030",
"authors": [
"M. A. Gomez",
"L. R. Pratt",
"G. Hummer",
"S. Garde"
],
"categories": [
"physics.chem-ph"
],
"title": "Molecular Realism in Default Models for Information Theories of Hydrophobic Effects",
"url": "https://arxiv.org/abs/physics/9901030"
},
"schema_id": "dorsal/arxiv",
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