From brauer@al.bundy.uni-jena.de Thu Jul 3 05:49:33 1997 Received: from cnve.rz.uni-jena.de for brauer@al.bundy.uni-jena.de by www.ccl.net (8.8.3/950822.1) id FAA12656; Thu, 3 Jul 1997 05:37:29 -0400 (EDT) Received: from al.bundy.uni-jena.de (al.bundy.uni-jena.de [141.35.147.40]) by cnve.rz.uni-jena.de (8.8.3/8.6.10) with SMTP id LAA29603 for ; Thu, 3 Jul 1997 11:37:25 +0200 (METDST) Message-Id: <199707030937.LAA29603@cnve.rz.uni-jena.de> Received: by al.bundy.uni-jena.de (1.37.109.4/16.2) id AA05088; Thu, 3 Jul 97 11:20:33 +0200 From: Michael Braeuer Subject: Pi-Sticking To: CHEMISTRY@www.ccl.net Date: Thu, 3 Jul 97 11:20:32 METDST Mailer: Elm [revision: 70.85] Hi, are there any hints how to model Pi-Sticking systems using quantum mechanical methods ? I will summarize. Help will be appreciated very much Micha -- Michael Braeuer PhD Student E-mail: brauer@al.bundy.uni-jena.de IOMC FSU Jena Tel: ++49/3641/635599 Humboldtstrasse 10 Fax: ++49/3641/635600 07743 Jena Germany From frankrbm@sgi249.rz.ruhr-uni-bochum.de Thu Jul 3 09:49:35 1997 Received: from mailhost.rz.ruhr-uni-bochum.de for frankrbm@sgi249.rz.ruhr-uni-bochum.de by www.ccl.net (8.8.3/950822.1) id JAA13546; Thu, 3 Jul 1997 09:22:19 -0400 (EDT) Received: (qmail 10580 invoked from network); 3 Jul 1997 13:22:19 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.222.1) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 3 Jul 1997 13:22:19 -0000 Received: (qmail 3655 invoked by uid 10796); 3 Jul 1997 13:22:25 -0000 Date: Thu, 3 Jul 1997 15:22:25 +0200 (MSZ) From: Robert Franke To: ccl Subject: charges for phosphate Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII dear netters, i am interested in modelling peptides with the fully deprotonated phosphate group: -- 2- O | | O-P-O | O | CH | 2 using the force field CVFF. Is anyone out there who could provide me with suitable partial charges for the individual atoms of this group or who knows a source for them? thanks in advance - yours robert /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ /\ /\ /\ Robert Franke /\ /\ Fakultaet fuer Chemie /\ /\ Lehrstuhl fuer Theoretische Chemie /\ /\ Ruhr-Universitaet Bochum /\ /\ D-44780 Bochum /\ /\ Phone: 049-234-7006751 or /\ /\ 049-234-7005294 /\ /\ Fax: 049-234-7094109 /\ /\ email: robert.franke@rz.ruhr-uni-bochum.de /\ /\ /\ /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\