From chemistry-request@server.ccl.net Tue Jan 9 01:04:03 2001 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f0963fp07714 for ; Tue, 9 Jan 2001 01:04:02 -0500 Received: from iris.sipp.ac.cn (202.127.25.123) by iris.sipp.ac.cn (EMWAC SMTPRS 0.81) with SMTP id ; Tue, 09 Jan 2001 14:07:35 +0800 Sender: user@ccl.net Message-ID: <3A5AA9CB.3618257C@iris.sipp.ac.cn> Date: Tue, 09 Jan 2001 14:03:55 +0800 From: Mao Xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.51C-SGI [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: dissociation reaction constant Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Happy new year, everyone: Here is a problem I need some suggeston, I wonder if anyone could tell me where I can get the experimetal dissociation reaction constant of OH- + CH3OH(alcohol)---> H2O + CH3O-, or some other theoritcal method to calculate it. Thanks in advance. Regards, mao xiang ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Xiang Mao | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Tue Jan 9 03:34:21 2001 Received: from mailgw.barc.ernet.in ([202.54.18.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f098YHp07910 for ; Tue, 9 Jan 2001 03:34:19 -0500 Received: from apsara.barc.ernet.in (apsara.barc.ernet.in [192.168.1.21]) by mailgw.barc.ernet.in (8.9.3/8.9.3) with ESMTP id OAA24021 for ; Tue, 9 Jan 2001 14:11:30 +0530 (IST) (envelope-from tapang@apsara.barc.ernet.in) Received: from localhost (tapang@localhost) by apsara.barc.ernet.in (8.9.3/8.9.3) with ESMTP id OAA11600 for ; Tue, 9 Jan 2001 14:10:31 +0530 Date: Tue, 9 Jan 2001 14:10:31 +0530 (IST) From: "Dr.Tapan K.Ghanty" To: chemistry@ccl.net Subject: AIM analysis & ECP basis set Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All, I was wondering whether Bader's Atom-in-Molecule (AIM) analysis can be performed (in-principle as well as in-practice) on a wavefunction which is calculated using ECP basis sets. With thanks, Tapan K. Ghanty Theoretical Chemistry Section Chemistry Division BARC, Trombay Mumbai 400 085 India From chemistry-request@server.ccl.net Tue Jan 9 08:03:37 2001 Received: from mail.sun.ac.za (mail.sun.ac.za [146.232.128.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f09D3Zp09198 for ; Tue, 9 Jan 2001 08:03:35 -0500 Received: from exchange01.sun.ac.za ([146.232.129.1]) by mail.sun.ac.za with esmtp (Exim 2.10 #1) id 14FyR1-0000E9-00 for chemistry@ccl.net; Tue, 9 Jan 2001 15:03:31 +0200 Received: by exchange01.sun.ac.za with Internet Mail Service (5.5.2650.21) id ; Tue, 9 Jan 2001 15:03:30 +0200 Message-ID: <2827D92BF3C4D311A3DA00805FB785230128A607@exchange01.sun.ac.za> From: "Dillen J, Prof" To: "'chemistry@ccl.net'" Subject: Physical interpretation of Ewald summations Date: Tue, 9 Jan 2001 15:03:30 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Hi, Is anyone aware of a book or article on the physical interpretation of Ewald summations? I am not looking for a detailed description of the mathematics (I have plenty of those), but for a text that explains at a level suitable for say an M.Sc. student (1) why the lattice summations actually converge faster and (2) what the physical meaning is of summing interactions in reciprocal space. I have copies of the papers by Nijboer & de Wette and by D. Williams but they offer answers to "how" rather than "why". I also have access to Kittel's book "Solid State Physics" but as with the articles above, although probably more readable for the average student, it is presented as a mathematical trick. Jan Dillen Stellenbosch University From chemistry-request@server.ccl.net Tue Jan 9 08:28:38 2001 Received: from mail.mclink.it (net128-007.mclink.it [195.110.128.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f09DSap09262 for ; Tue, 9 Jan 2001 08:28:37 -0500 Received: from k7 (net138-221.mclink.it [195.110.138.221]) by mail.mclink.it (8.9.3/8.9.0) with SMTP id OAA13122 for ; Tue, 9 Jan 2001 14:28:31 +0100 (CET) From: "Elena Fioravanzo" To: "CCL" Subject: peptide DB Date: Tue, 9 Jan 2001 14:28:03 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear all, I am looking for peptide databases with associated biological-pharmacological data (free or commercial it does not matter). Any help? I thank you all in advance for your answers. Elena --------------------------------------------------------- dott. Elena Fioravanzo - Consultant S.IN - Soluzioni Informatiche S.a.s. Via Salvemini 9 I-36100 Vicenza Italy - Europe Voice ++39 0444 240341 Mobile ++39 0347 4054991 Fax ++39 0444 533954 E-mail s.in-support@mclink.it Web http://www.goldnet.it/sin/ From chemistry-request@server.ccl.net Tue Jan 9 11:11:28 2001 Received: from Rt66.com (mack.rt66.com [198.59.162.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f09GBRp09530 for ; Tue, 9 Jan 2001 11:11:27 -0500 Received: from MatCha (IDENT:mchalla@pmc25.rt66.com [204.134.97.45]) by Rt66.com (8.9.3/8.9.1) with SMTP id JAA18164 for ; Tue, 9 Jan 2001 09:11:21 -0700 (MST) From: Matt Challacombe Reply-To: MChalla@LANL.Gov Organization: Group T-12, Los Alamos National Lab To: chemistry@ccl.net Subject: GPL and LGPL Date: Tue, 9 Jan 2001 09:01:40 -0700 X-Mailer: KMail [version 1.0.29] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <01010909075802.01530@MatCha> Content-Transfer-Encoding: 8bit Netters, I'm interested in the experience of folks liscensing their Comp.Chem. software for free or as a "cheap" distribution, using the Gnu Public Liscense, Lesser GPL, or another liscense (ala DALTON, GAMMESS etc). Please let me hear from you if you have an opinion one way or the other. Thx, Matt +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ Matt "Matcha" Challacombe http://WWW.T12.LANL.Gov/~MChalla/ Los Alamos National Laboratory email: MChalla@LANL.Gov Group T-12, Mail Stop B268 phone: (505) 665-5905 Los Alamos, New Mexico 87545 fax: (505) 665-3909 +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@server.ccl.net Tue Jan 9 12:19:28 2001 Received: from cuces.unisi.it (cuces.unisi.it [193.205.4.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f09HJSp09618 for ; Tue, 9 Jan 2001 12:19:28 -0500 Received: from fct102 (fct102.ctf.unisi.it [192.167.123.182]) by unisi.it (PMDF V5.2-33 #43309) with SMTP id <01JYPOAAYBAA001S2D@unisi.it> for chemistry@ccl.net; Tue, 9 Jan 2001 18:19:25 MET Date: Tue, 09 Jan 2001 18:15:45 +0100 From: Andrea Tafi Subject: Third European Workshop in Drug Design X-Sender: tafi/cuces.unisi.it@127.0.0.1 To: chemistry@ccl.net Message-id: <3.0.5.32.20010109181545.00808800@127.0.0.1> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Content-type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f09HJSp09619 Third European Workshop in Drug Design June 17-24, 2001 - Certosa di Pontignano, Siena (Italy) The University of Siena is pleased to announce the Third European Workshop in Drug Design, to be held in Certosa di Pontignano (Siena), Italy, from June 17-24, 2001 and co-sponsored by Molecular Simulations, Inc., Tripos, Inc. and SGI, Inc. This workshop, which follows up the two very successful previous editions held respectively in Cortona on May 1995 and Siena on May 1998, will feature about 20 well known researchers from the University and the pharmaceutical industry, including directors of research, working with a total of 45 workshop participants. Participants will be divided into teams, each team led by a tutor, and will focus on solving concrete problems in drug design using high level hardware and software tools, including 20 workstations and a server contributed by SGI. Talks and case studies will be interdisciplinary, touching upon structure-based drug design; ligand-based drug design; in silico drug metabolism and pharmacokinetics; database mining; combinatorial chemistry; pseudoreceptor modelling; pharmacophore identification and receptor mapping. The following scientists have already agreed to give lectures: S. Boyer, G. Cruciani, A. Di Nola, G. Folkers, P. Goodford, H.-D. Hoeltje, J. M. Jansen, H. Kubinyi, T. Langer, G. R. Marshall, T. I. Oprea, W. Sippl, J. P. Snyder, A. Tafi, I. Zamora. With the purpose to stimulate helpful discussions, attendees will be invited to present in poster format their own research problems. Participation in the Third European Workshop in Drug Design is limited to 45 applicants, selected on the basis of individual experience. To apply, please submit your name, address, affiliation, and primary area of research, along with a curriculum vitae, by fax or mail to: Third European Workshop in Drug Design, Università di Siena, Prof. Maurizio Botta Dipartimento Farmaco Chimico Tecnologico, Via Aldo Moro - 53100 Siena, Italy Fax: +39-0577-234333 Fee for participation is U.S. $ 2,000 and includes all meals and hotel accommodation in two-bed rooms for seven nights. Some financial aid will be available for applicants. Deadline for receiving applications is March 31, 2001. For further information, see: http://www.unisi.it/comunicazione/ddesign/3ewdd.html SCIENTIFIC COMMITTEE Prof. Maurizio Botta, University of Siena Prof. Federico Corelli, University of Siena Prof. Hugo Kubinyi, BASF, AG Prof. James P. Snyder, Emory University Atlanta LOCAL ORGANIZING COMMITTEE Prof. Maurizio Botta, University of Siena Prof. Federico Corelli, University of Siena Dr. Andrea Tafi, University of Siena Dr. Fabrizio Manetti, University of Siena From chemistry-request@server.ccl.net Tue Jan 9 15:53:04 2001 Received: from cranc02.cra.canon.com ([205.227.186.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f09Kr4p10287 for ; Tue, 9 Jan 2001 15:53:04 -0500 Received: by cranc02.cra.canon.com with Internet Mail Service (5.5.2650.21) id ; Tue, 9 Jan 2001 12:55:20 -0800 Message-ID: <3FD2BCBD9153D41192B100C04F1FD832067DBA@cranc02.cra.canon.com> From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Subject: Ab-initio basis set for Hyperchem Date: Tue, 9 Jan 2001 12:55:10 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Greetings! I am trying to run some ab-initio calculations on europium organometallic complexes through Hyperchem. I cannot seem to find a suitable basis set, since none of the standard sets support Europium, and the one set that I could find at http://www.emsl.pnl.gov:2080/forms/basisform.html (WTBS) that has said element, supports Hyperchem, and has no ECPs does not support hydrogen. Any suggestions? Thanks, T. Thoms