From chemistry-request@server.ccl.net Tue Nov 12 12:14:59 2002 Received: from wrzx35.rz.uni-wuerzburg.de ([132.187.3.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gACHExQ12153 for ; Tue, 12 Nov 2002 12:14:59 -0500 Received: from wrzx30.rz.uni-wuerzburg.de (wrzx30.rz.uni-wuerzburg.de [132.187.1.30]) by wrzx35.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.05) with ESMTP id SAA19661 for ; Tue, 12 Nov 2002 18:14:58 +0100 (MET) Received: from localhost (localhost [127.0.0.1]) by virusscan.rz.uni-wuerzburg.de (Postfix) with ESMTP id 7C99748A for ; Tue, 12 Nov 2002 18:14:58 +0100 (CET) Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by wrzx30.rz.uni-wuerzburg.de (Postfix) with ESMTP id 721C23DB for ; Tue, 12 Nov 2002 18:14:58 +0100 (CET) Received: from imap.uni-wuerzburg.de (wrzx31.rz.uni-wuerzburg.de [132.187.3.31]) by wrzx07.rz.uni-wuerzburg.de (Postfix) with ESMTP id 6098B767 for ; Tue, 12 Nov 2002 18:14:58 +0100 (CET) Received: from localhost (wrzx32.rz.uni-wuerzburg.de [132.187.3.32]) by imap.uni-wuerzburg.de (Postfix) with ESMTP id 536464F9 for ; Tue, 12 Nov 2002 18:14:58 +0100 (CET) Received: from 132.187.70.201 ( [132.187.70.201]) as user phar072@132.187.3.41 by webmail.uni-wuerzburg.de with HTTP; Tue, 12 Nov 2002 18:14:58 +0100 Message-ID: <1037121298.3dd13712472b1@webmail.uni-wuerzburg.de> Date: Tue, 12 Nov 2002 18:14:58 +0100 From: Nikolaus Stiefl To: chemistry@ccl.net Subject: software for ligand-receptor interaction energy evaluation ? MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.0 X-Originating-IP: 132.187.70.201 X-Virus-Scanned: by AMaViS (Rechenzentrum Universitaet Wuerzburg) Hi, a colleague of mine asked me if I could calculate interaction energies between a ligand and a receptor into which he docked some compounds. I had a look at some of the complexes and it seems like he wants to use this for a reevaluation of the activity of his docked structures. Unfortunately I am not too much into this sort of energy calculations and now I am looking for a freeware program that is able to do that with not too much effort. I would be very grateful if anybody could point me into a direction. Cheers Nik -- Nikolaus Stiefl Chemometriks and Drug Design University Wuerzburg Dept. of Pharmacy Am Hubland D-97074 Wuerzburg Germany Phone: +49 - 931 8885473