Subject: Re: CCL:Program for pKa determination

From: <[email-masked]>
Date: Thu, 10 Mar 1994 08:34:57 +0500 (EST)

Mahmood - 

Molecular Simulations offers a program that calculates .delta.G of 
solvation, from which some pK values can be obtained.  The package is 
called Polaris (ref. by author Arieh Warshel).  It lies somewhere between 
an atomistic approach and a continuum approach.  It's worth looking into, 
as long as you apply it to molecules that are "reasonably" similar in 
structure.

Regards,
Bev

Beverly Bendiksen
Research Associate
Calgon Corporation 
Pittsburgh, PA 
(412)7778862 voice    (412)7778714 fax