dorsal/arxiv
View SchemaCoupling hydrophobic, dispersion, and electrostatic contributions in continuum solvent models
| Authors | J. Dzubiella, J. M. J. Swanson, J. A. McCammon |
|---|---|
| Categories | |
| ArXiv ID | physics/0509110 |
| URL | https://arxiv.org/abs/physics/0509110 |
| DOI | 10.1103/PhysRevLett.96.087802 |
Abstract
Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We present a theoretical formalism which accounts for coupling by minimizing the Gibbs free energy with respect to a solvent volume exclusion function. The solvent accessible surface is output of our theory. Our method is illustrated with the hydration of alkane-assembled solutes on different length scales, and captures the strong sensitivity to the particular form of the solute-solvent interactions in agreement with recent computer simulations.
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"abstract": "Recent studies of the hydration of micro- and nanoscale solutes have\ndemonstrated a strong {\\it coupling} between hydrophobic, dispersion and\nelectrostatic contributions, a fact not accounted for in current implicit\nsolvent models. We present a theoretical formalism which accounts for coupling\nby minimizing the Gibbs free energy with respect to a solvent volume exclusion\nfunction. The solvent accessible surface is output of our theory. Our method is\nillustrated with the hydration of alkane-assembled solutes on different length\nscales, and captures the strong sensitivity to the particular form of the\nsolute-solvent interactions in agreement with recent computer simulations.",
"arxiv_id": "physics/0509110",
"authors": [
"J. Dzubiella",
"J. M. J. Swanson",
"J. A. McCammon"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1103/PhysRevLett.96.087802",
"title": "Coupling hydrophobic, dispersion, and electrostatic contributions in continuum solvent models",
"url": "https://arxiv.org/abs/physics/0509110"
},
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