Subject: Re: CCL:Solvation energies of iodide organic compounds

From: Christopher Cramer <[email-masked]>
Date: Wed, 14 Jul 1999 09:46:45 -0500 (CDT)

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
> 
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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
[email-masked]
http://pollux.chem.umn.edu/~cramer