Re: CCL:Solvation energies of iodide organic compounds

Dr. Soares,
 The SM5.0 model is a surface-area-only solvation model with iodine
 parameters.
 You can find the aqueous model described in
 Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Parameterized Model for
 Aqueous Free Energies of Solvation using Geometry-dependent Atomic Surface
 Tensions with Implicit Electrostatics" J. Phys. Chem. B 1997, 101, 7147.
 and the same model for all organic solvents in
 Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "OMNISOL:
 Fast Prediction of Free Energies of Solvation and Partition Coefficients"
 J. Org. Chem. 1998, 63, 4305.
 Moreover, the model is available in the free code OMNISOL, distributed
 under license from Minnesota. See
 http://comp.chem.umn.edu/WWW/OMNISOL/OMNISOL.html
 Best regards,
 Chris
 =?iso-8859-1?Q?Cl=E1udio?= Soares
 >
 > Dear CClers
 >
 > 	We need solvation parameters for iodine to apply in molecular docking
 > methods (G=alpha*SAS like methods). So far we did not find any parameter
 > for iodine in the literature. Is anyone aware of these parameters for
 > iodine somewhere?
 >
 > 	Alternatively, we can try to derive these parameters for iodine ourselves,
 > but for that we need solvation energies (in water) of organic molecules
 > containing iodine and that hasn't been easy either.
 >
 > 	Regards,
 >
 > 	Cláudio Soares
 >
 > --------------------------------------------------------------------
 > Cláudio Soares                     |
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 --
 Christopher J. Cramer
 University of Minnesota
 Department of Chemistry
 207 Pleasant St. SE
 Minneapolis, MN 55455-0431
 --------------------------
 Phone:  (612) 624-0859 || FAX:  (612) 626-2006
 cramer' at \`pollux.chem.umn.edu
 http://pollux.chem.umn.edu/~cramer