Subject: Empirical solvation model

From: Jian Wang <[email-masked]>
Date: Wed, 13 Aug 1997 14:20:00 -0700 (PDT)

Dear CCL netters

Could someone points to me some empirical methods to 
estimate free solvation energy of a molecule in
aqueous solution? 

There are many solvation models to calculate solvation 
free energy such as QM SCRF methods, AMSOL, PB,
GBSA, MD, MC and etc.  What we would like to know is
the performance of empirical methods, i.e., what are
their standard errors over a large set of experimental 
data or over other theoretical results, where an empirical
approach will break down.  

I will summarize the replies if there are enough
interests.

Thanks,

Jian Wang,  Ph.D                             
Department of Pharmaceutical Chemistry     Tel:  (415)-476-2597 (O)
Box 0446, Room S-1019                            (415)-752-2256 (H)
University of California                   Fax:  (415)-476-0688 (O)
San Francisco, CA94143-0446                     
U.S.A.                                     Email: [email-masked]