Subject: Re: CCL:calculate/visualize electrostatic changes for protein-ligand

From: Christoph Schneider <[email-masked]>
Date: Sat, 08 Dec 2001 15:39:00 +0100

Dear Rowyna K.,

as you have been already told by Ibrahim, the forcefields today don't
do that. But there are polarizable forcefields in developement which
could be used for that purpose.
So what you can do with Insight for example is to calculate the
electrostatic potential (ESP) of the complex minus the ESP of the
single molecules. That will give you an estimation of the binding
energy of the complex. And since you can map the electrostatic
potential on the surface, you can visualize the changes in the ESP
as well.
There are programs available that use the ESP to assign the partial
charges, but I wouldn't do that for macromolecules, where a lot of
atoms are buried in the interior of the molecule.

regards C.
-- 
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Christoph Schneider PhD |     Accelrys Inc.    | [email-masked]
Application Scientist   | Inselkammerstrasse 1 |  Tel: +49 89 61459 3
Life Science Group      | D-82008 Unterhaching |  Fax: +49 89 61459 400
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