From nash@chem.wisc.edu Fri May 2 01:40:08 1997 Received: from piggy.chem.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.8.3/950822.1) id BAA23331; Fri, 2 May 1997 01:00:56 -0400 (EDT) Received: by piggy.chem.wisc.edu; id AA07507; 5.57/42; Fri, 2 May 97 00:00:53 -0500 Message-Id: <9705020500.AA07507@piggy.chem.wisc.edu> Date: Fri, 2 May 1997 00:00:59 -0600 To: chemistry@www.ccl.net From: nash@chem.wisc.edu (John R. Nash) X-Sender: jrnash@students.wisc.edu Subject: Re:1-3 kcal/mol In this 1-3 kcal/mol discussion, I think it is appropriate to point out that _relative_ energies and especially energy trends tend to be a lot more reliable than absolute energies. G2 theory and related methods work very hard to reproduce experimental heats of formation (an absolute quantity); if I'm looking at ethane's rotational barrier (a relative quantity), less expensive levels of theory give a pretty good answer. ----------------------------------------------- John Nash nash@chem.wisc.edu ----------------------------------------------- From wolfgang@sindbad.anorg.chemie.tu-muenchen.de Fri May 2 07:40:11 1997 Received: from sindbad.anorg.chemie.tu-muenchen.de for wolfgang@sindbad.anorg.chemie.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id HAA24437; Fri, 2 May 1997 07:13:01 -0400 (EDT) From: Received: from localhost by sindbad.anorg.chemie.tu-muenchen.de; (5.65v3.2/1.1.8.2/11Oct96-0330PM) id AA15913; Fri, 2 May 1997 13:14:08 +0200 Message-Id: <9705021114.AA15913@sindbad.anorg.chemie.tu-muenchen.de> To: chemistry@www.ccl.net Cc: wolfgang@sindbad.anorg.chemie.tu-muenchen.de Subject: diffuse basis functions for 2nd row transition metals Date: Fri, 02 May 97 13:14:08 +0200 X-Mts: smtp Dear CCLers, can anyone of you give me a reference where I can find diffuse gaussian basis functions for second row transition metals? I will summarize if there is response. Thank you very much in advance. Best regards Wolfgang ********************************************************************** Wolfgang Hieringer Technische Universitaet Muenchen Lehrstuhl f. Anorganische Chemie 1 Prof. W. A. Herrmann Lichtenbergstrasse 4 85747 Garching Tel. ++49 89 2891 3140 Fax. ++49 89 2891 3088 e-mail: wolfgang@sindbad.anorg.chemie.tu-muenchen.de ********************************************************************** From simonson@schlitz.u-strasbg.fr Fri May 2 09:40:12 1997 Received: from isis.u-strasbg.fr for simonson@schlitz.u-strasbg.fr by www.ccl.net (8.8.3/950822.1) id JAA25184; Fri, 2 May 1997 09:35:57 -0400 (EDT) Received: from schlitz.u-strasbg.fr (schlitz.u-strasbg.fr [130.79.78.202]) by isis.u-strasbg.fr (8.6.11/8.6.9) with SMTP id PAA24226 for ; Fri, 2 May 1997 15:35:41 +0200 Received: by schlitz.u-strasbg.fr (NX5.67e/NX3.0S) id AA03225; Fri, 2 May 97 15:31:03 +0100 Message-Id: <9705021431.AA03225@schlitz.u-strasbg.fr> Content-Type: text/plain Mime-Version: 1.0 (NeXT Mail 3.3 v118.2) Received: by NeXT.Mailer (1.118.2) From: Thomas Simonson Date: Fri, 2 May 97 15:31:02 +0100 To: CHEMISTRY@www.ccl.net Subject: Protein Engineering Symposium Dear Colleagues, We are pleased to announce a one-day symposium in Strasbourg, May 30th, 1997, on "Protein Engineering: from Experiment to Theory and Back". There are no registration formalities or fee. The program follows. For more information send e-mail to koehl@bali.u-strasbg.fr. We look forward to seeing you. Yours sincerely, Patrice Koehl & Tom Simonson Program: 9:45--10:00 Introduction 10:00--11:00 A. Sali (Rockefeller University) Comparative protein structure modelling for genome projects. 11:00--12:00 H. Hellinga (Duke University) Rational protein design: theory, experiments and applications. Break 14:00--15:00 D. Moras (IGBMC, Strasbourg) Protein--ligand interactions in nuclear receptors of steroid hormones. 15:00--16:00 R. Glockshuber (ETH, Zurich) Random circular permutation of proteins: a new approach to study protein folding. Break 16:30--17:30 M. Karplus (Harvard and Strasbourg Universities) Molecular recognition: free energy simulations and combinatorial ligand design. ----------------------------------------------------------- Thomas Simonson Laboratoire de Biologie Structurale, C.N.R.S., Strasbourg e-mail: simonson@zinfandel.u-strasbg.fr From boufer@cennas.nhmfl.gov Fri May 2 10:40:12 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id KAA25493; Fri, 2 May 1997 10:16:18 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id KAA21766 for ; Fri, 2 May 1997 10:16:07 -0400 (EDT) Date: Fri, 2 May 1997 10:16:07 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Printing from Molden ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCL'ers, Does anyone knows how to save MOLDEN generated images in a *.gif or *.eps format. Or alternatively, how one could print MOLDEN images ? Thanks. From chan@uni-muenster.de Fri May 2 10:44:22 1997 Received: from mail.uni-muenster.de for chan@uni-muenster.de by www.ccl.net (8.8.3/950822.1) id KAA25449; Fri, 2 May 1997 10:12:43 -0400 (EDT) Received: from moorea.uni-muenster.de (MOOREA.UNI-MUENSTER.DE [128.176.137.73]) by mail.uni-muenster.de (8.7.5/8.7.5) with SMTP id QAA75796 for ; Fri, 2 May 1997 16:12:33 +0200 Date: Fri, 2 May 1997 16:13:04 +0200 (MES) From: "Jerry C.C. Chan" To: chemistry@www.ccl.net Subject: Chemical Softness by DFT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I wish to determine the chemical softness of the metal centre of a charged transition metal complexes. Could anyone please tell me the recipe using DFT calculations or else? Many thanks, Jerry ****************************************************************** * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** From elewars@alchemy.chem.utoronto.ca Fri May 2 12:40:14 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id MAA26471; Fri, 2 May 1997 12:14:35 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA16155 for chemistry@www.ccl.net; Fri, 2 May 1997 12:14:34 -0400 (EDT) Date: Fri, 2 May 1997 12:14:34 -0400 (EDT) From: "E. Lewars" Message-Id: <199705021614.MAA16155@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: ENERGY DIFFERENCES RECONSIDERED 1997 May 1 Hello, My response to Joseph Bausch's question about the significance of 1-3 kcal/mol (4-13 kJ/mol) generated some good responses. I was wrong not to distinguish between absolute and relative energies. If the question had been "can you reliably calculate absolute energy values like, say, atomization energies to 1-3 kcal/mol at the MP2/6-31G* level" then _no_ would have been right. However, as several people pointed out, _relative_ energies are another matter; here errors in absolute energies can cancel, and quite low levels of theory give good results, like HF/modest basis with conformational barriers and with the relative energies of isomers of similar structure. E. Lewars =================== From mac@elara.tripos.com Fri May 2 15:40:16 1997 Received: from gatekeeper.tripos.com for mac@elara.tripos.com by www.ccl.net (8.8.3/950822.1) id PAA27559; Fri, 2 May 1997 15:06:04 -0400 (EDT) From: Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id OAA08759 for <@gatekeeper.tripos.com:CHEMISTRY@www.ccl.net>; Fri, 2 May 1997 14:08:07 -0500 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (V1.3) id sma008757; Fri May 2 14:07:56 1997 Received: from callisto by elara via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for id OAA00536; Fri, 2 May 1997 14:07:55 -0500 Received: by callisto (950413.SGI.8.6.12) id OAA03091; Fri, 2 May 1997 14:07:54 -0500 Date: Fri, 2 May 1997 14:07:54 -0500 Message-Id: <199705021907.OAA03091@callisto> To: CHEMISTRY@www.ccl.net Subject: World Seminar Tour -- Pharmaceutical Research and Powerful Web Technologies Tripos, Inc. and Silicon Graphics, Inc. are hosting a worldwide series of seminars in June. Don't miss this free seminar that will help you exploit new chemistry Web tools and internet strategies for drug discovery. The Interaction Seminar Series is a worldwide forum highlighting Web application and server development tools that bridge the gap between pharmaceutical research and powerful Web technologies. Tripos, Inc. - specialists in cheminformatics - and Silicon Graphics - the leader in Web server technology - will teach you: * How to customize applications for your on-site intranet * The best ways to implement this technology for discovery * How to effectively facilitate communication in your research group * New methods to manage and analyze the large volumes of research data... and much much more. Agenda: Introductions and Corporate Overview - Michael Sullivan (Tripos) Innovative Web Technologies - Trevor Heritage (Tripos) Infrastructure for Collaborative Research - David Zirl (SGI) Lunch Web Tools for Collaborative Chemistry - Kevin Koboldt (Tripos) Open Discussion and Q/A Session - Michael Sullivan Seminar Locations and Dates: June 3 Basel, Switzerland June 4 Frankfurt, Germany June 5 London, England (near Hitchin, Herts, UK) June 17 Somerset, New Jersey June 19 San Francisco, California (Redwood City, CA) June 24 Tokyo, Japan June 25 Osaka, Japan We will be happy to e-mail or fax you more information regarding the seminars, specific times, and locations. ***************************************************************** ** Space is limited, so make your reservations today. In the United States: (800) 323-2960 or e-mail: jamieh@tripos.com In the UK: 44-1908-507-333 or fax 44-1908-507-444 In Germany (to register for the Basel and Frankfurt seminars): 49-89-45-10-300 or fax 49-89-45-10-3030 In Japan: 81-3-54-88-18-31 or fax 81-3-54-20-70-40 We hope you will join us to hear about exciting new chemistry applications using Web technologies. -- mac mac@tripos.com Malcolm A. Cline Senior Marketing Scientist WebMaster Tripos, Inc. From akutatel@du.edu Fri May 2 18:40:18 1997 Received: from odin.cair.du.edu for akutatel@du.edu by www.ccl.net (8.8.3/950822.1) id SAA02018; Fri, 2 May 1997 18:33:41 -0400 (EDT) Received: by odin.cair.du.edu; id AA16792; Fri, 2 May 1997 16:33:37 -0600 Received: by kizh.biochem.du.edu with Microsoft Mail id <01BC5716.209405C0@kizh.biochem.du.edu>; Fri, 2 May 1997 16:30:20 -0600 Message-Id: <01BC5716.209405C0@kizh.biochem.du.edu> From: Andrei Kutateladze To: "'CCL'" Subject: CCL: Torsional barriers for methyl group rotation Date: Fri, 2 May 1997 16:30:19 -0600 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello CCLers, A colleague of my is looking for reliable experimental data on torsional barriers for methyl group rotation in various environments - aromatic, n-alkyl, branched alkyl, ether etc. Any references will be much appreciated. Andrei Kutateladze University of Denver akutatel@du.edu