Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 10, Pages 1693-1698Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20933
Keywords
free energy of hydration; generalized Born; electrostatic calculations; molecular mechanics; molecular surface area
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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 is 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 (r(2) = 0.94). (C) 2008 Wiley Periodicals, Inc.
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