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The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
Article first published online: 28 FEB 2008
DOI: 10.1002/jcc.20933
Copyright © 2008 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
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How to Cite
Labute, P. (2008), The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area. Journal of Computational Chemistry, 29: 1693–1698. doi: 10.1002/jcc.20933
Publication History
- Issue published online: 27 MAY 2008
- Article first published online: 28 FEB 2008
- Manuscript Accepted: 29 DEC 2007
- Manuscript Revised: 13 DEC 2007
- Manuscript Received: 20 SEP 2007
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Keywords:
- free energy of hydration;
- generalized Born;
- electrostatic calculations;
- molecular mechanics;
- molecular surface area
Graphical Abstract
Abstract
A new generalized Born model for estimating the free energy of hydration is presented. The new generalized Born/volume integral (GB/VI) estimates the free energy of hydration as a classical electrostatic energy plus a cavitation energy that is not based upon atomic surface area (SA) used in GB/SA hydration models but on a VI London dispersion energy estimated from quantities already calculated in the classical electrostatic energy. The (relatively few) GB/VI model parameters are fitted to experimental data, and parameterizations for two different atomic partial charge models are presented. Comparison of the calculated and experimental free energies of hydration for 560 small molecules (both neutral and charged) shows good agreement (r2 = 0.94). © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008