From Willie@microsimulations.com Thu Aug 7 00:16:01 1997 Received: from maple.nis.net for Willie@microsimulations.com by www.ccl.net (8.8.3/950822.1) id AAA06968; Thu, 7 Aug 1997 00:11:39 -0400 (EDT) Received: from DELLLM by maple.nis.net with smtp (Smail3.1.29.1 #13) id m0wwJpH-0012AtC; Thu, 7 Aug 97 00:05 EDT Message-ID: <33E8C08C.63B8@microsimulations.com> Date: Wed, 06 Aug 1997 11:21:00 -0700 From: Willie Cui Organization: microsimulations X-Mailer: Mozilla 2.02E-KIT (Win95; U; 16bit) MIME-Version: 1.0 To: Inge Muszynski CC: pzucker@microsimulations.com, chemistry@www.ccl.net Subject: Re: CCL:MEP overlap References: <199708060813.KAA14408@commlink.zdv.uni-tuebingen.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit You may find one of our product, PowerFit, useful. PowerFit can align two molecules using the SEAL (Steric and Electronic Alignment) potential with conformational consideration. The electronic part are calculated using point charge rather than surface based grid. You can find more information on this product and the SEAL potential on our web site, http://www.microsimulations.com. The evaluation version of the program and user guide can be downloaded via http://www.microsimulations.com/download.html. Best! Inge Muszynski wrote: > > Dear CCLers, > > Does anyone know a program that can align molecules by overlapping their > MEP's respectively their steric volumes? Many thanks in advance. > > Inge Muszynski > Pharmaceutical Institute > University of Tuebingen > Auf der Morgenstelle 8 > 72076 Tuebingen > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: inge.muszynski@uni-tuebingen.de > -- Original Sender From: Address: inge.muszynski@uni-tuebingen.de > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html -- Willie Cui, Ph.D. voice 201-512-0486 MicroSimulations fax: 201-512-0489 478 Green Mountain Rd. email: willie@microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.com From sriram@ether.chem.iitb.ernet.in Thu Aug 7 01:16:03 1997 Received: from iitb.ernet.in for sriram@ether.chem.iitb.ernet.in by www.ccl.net (8.8.3/950822.1) id AAA07034; Thu, 7 Aug 1997 00:33:20 -0400 (EDT) Received: from ether.chem.iitb.ernet.in by iitb.ernet.in (8.6.12/IITB) id KAA21079; Thu, 7 Aug 1997 10:07:51 +0530 Received: by ether.chem.iitb.ernet.in (8.6.12/ETHER) id JAA00456; Thu, 7 Aug 1997 09:08:49 +0500 Date: Thu, 7 Aug 1997 09:08:49 +0500 (GMT+0500) From: "Sriram Kanvah.G.V." To: chemistry@www.ccl.net Subject: calculation of ground state dipolemoment Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi everybody, I want some help in determining the excited state dipolemoment of a molecule. i know there are other methods available. but i want to do it computationally. Basically i want to fine out excited state dipolemoment . For that i need to calculate first ground state dipolemoment . Most of the values are given in reference. but again not for the new ones. I use Lippert mataga equation to calculate the chnage in dipolemoment. MY QUESTION : I shall provid e the structure of molecule . can you give me the details of the ground state dipolemoment. pl. feel free to contact sriram kanvah research scholar Chemistry department IIT powai , Bombay 400076, India e mail sriram@chem.iitb.ernet.in From qftjesus@uscmail.usc.es Thu Aug 7 04:16:18 1997 Received: from uscmail.usc.es for qftjesus@uscmail.usc.es by www.ccl.net (8.8.3/950822.1) id DAA09963; Thu, 7 Aug 1997 03:58:48 -0400 (EDT) Received: from [193.144.74.154] (qfcronos.usc.es) by uscmail.usc.es (5.67b/1.34) id AA17666; Thu, 7 Aug 1997 09:59:20 +0200 Message-Id: <199708070759.AA17666@uscmail.usc.es> Subject: Re: CCL:MEP overlap Date: Thu, 7 Aug 97 10:04:31 -138332 X-Mailer: Claris Emailer 1.1 From: cronos To: "Inge Muszynski" , Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" >Dear CCLers, > >Does anyone know a program that can align molecules by overlapping their >MEP's respectively their steric volumes? Many thanks in advance. > > >Inge Muszynski >Pharmaceutical Institute >University of Tuebingen >Auf der Morgenstelle 8 >72076 Tuebingen We have developed a program (MEPSIM) to find the maximum electrostatic potential similarity superimposing the MEPs and moving a molecule in relation to the other. You can find more information in : J. Comp-Aided. Mol. Design 7 (1993) 337-347 or contact with us through Dr. Ferran Sanz at Barcelona: ferran@imim.es ,,, (o o) +--------------------------oOO--(_)--OOo---------------------------+ | Jesus Rodriguez Otero | Tel : (981) 563100 ext 14302 | | Depto. Quimica Fisica | Email : qftjesus@usc.es | | Facultade de Quimica | | | Universidade de Santiago | | | E-15706 Santiago de Compostela | Fax : +34 81 595012 | | Galicia, SPAIN | | +---------------------------oOO-----OOo----------------------------+ From cal@tc.cornell.edu Thu Aug 7 15:16:15 1997 Received: from theory.tc.cornell.edu for cal@tc.cornell.edu by www.ccl.net (8.8.3/950822.1) id OAA12408; Thu, 7 Aug 1997 14:51:23 -0400 (EDT) Received: from [128.84.181.30] (PANTHER.TC.CORNELL.EDU [128.84.181.30]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id OAA26475; Thu, 7 Aug 1997 14:48:55 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 7 Aug 1997 14:49:58 -0400 To: (Recipient list suppressed) From: cal@TC.Cornell.EDU (Linda Callahan) Subject: Symposium on Structural Biology Please distribute to colleagues and students you think might be interested in attending. The Cornell Theory Center (CTC) announces its fifth annual symposium for biomedical scientists, which will be held on October 7 and 8 on the Cornell campus. The symposium will highlight leading research being done in the field of structural biology and features the following speakers: Paul Beroza, Scripps Research Institute William Eaton, NIH Robert Jernigan, NIH Andrej Kolinski, Scripps Research Institute Thanasis Panogiotopoulos, Cornell University Andrej Sali, Rockefeller University Peter Wolynes, University of Illinois Michael Zerner, University of Florida The Symposium on Structural Biology is funded by the National Center for Research Resources at the National Institutes of Health as part of CTC's Parallel Processing Resource for Biomedical Scientists. Additional information and registration form can be found at http://www.tc.cornell.edu/Events/Structural.Biology.97/ or contact Donna Smith - donna@tc.cornell.edu Registration deadline is September 30. This symposium is free and open to the public. From ccl@www.ccl.net Wed Aug 6 04:41:20 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id DAA02230; Wed, 6 Aug 1997 03:56:26 -0400 (EDT) Received: from destille.chemie.de for claessen@chemie.de by bedrock.ccl.net (8.8.6/950822.1) id DAA18447; Wed, 6 Aug 1997 03:56:24 -0400 (EDT) Received: by destille.chemie.de (Smail3.2.0.90) from claessen (132.187.248.149) with smtp id ; Wed, 6 Aug 1997 09:56:05 +0200 (MET DST) Message-Id: Comments: Authenticated sender is From: "Rolf Claessen" Organization: University of Wuerzburg, Dept. of Chemistry To: CHMINF-L@LISTSERV.INDIANA.EDU, CHEMED-L@UWF.EDU, chemistry@ccl.net, chemweb@ic.ac.uk, CICOURSE@IUBVM.INDIANA.EDU, orgchem@extreme.chem.rpi.edu, pharm@dmu.ac.uk, ysn@crow-t-robot.stanford.edu, Stefan Knecht Date: Wed, 6 Aug 1997 09:53:33 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Winner of "Top 5% Chemistry Site" - Award Reply-to: claessen@chemie.de Priority: normal X-mailer: Pegasus Mail for Win32 (v2.52) !!!! The top 5% chemistry sites of july have been rated !!!! Have a look at these sites : http://www.geocities.com/Tokyo/5243/award_de.htm or http://www-public.rz.uni-duesseldorf.de/~knecht/award/awardlist.htm On thes pages you'll also find the award winning sites of the months before. Your's Stefan Knecht and Rolf Claessen ____________ Rolf Claessen's Chemistry Index http://www.chemie.de/~claessen claessen@chemie.de