From chemistry-request@ccl.net Sat Jan 24 08:54:12 2004 Received: from guppy.vub.ac.be (www.vub.ac.be [134.184.129.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0ODsBjs024898 for ; Sat, 24 Jan 2004 08:54:11 -0500 Received: from mach.vub.ac.be (mach.vub.ac.be [134.184.129.3]) by guppy.vub.ac.be (8.9.1b+Sun/3.17.1.ap (guppy)) id OAA09921; Sat, 24 Jan 2004 14:55:46 +0100 (MET) for Received: from algcpc10 (algcpc10.vub.ac.be [134.184.24.160]) by mach.vub.ac.be (8.9.3/3.13.5.aejp (mach)) id OAA27074; Sat, 24 Jan 2004 14:55:44 +0100 (MET) for From: "Giju Thomas Kalathingal" To: "H. Georg Schreckenbach" , Subject: RE: summary: "easy" literature on modelling of bio-molecules? Date: Sat, 24 Jan 2004 14:50:52 +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 (9.0.2911.0) Importance: Normal In-Reply-To: <1074880523.4011600b9caf6~at~webware.cc.umanitoba.ca> X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4927.1200 X-Spam-Status: No, hits=1.1 required=7.0 tests=MAILTO_TO_SPAM_ADDR autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net I would like to add the volumes of "Encylo. of Computational Chemistry" edited by Schleyer et al. if you might wish a more authentic description. Giju kalathingal Department of General Chemistry (ALGC) Vrije Universiteit Brussel Pleinlaan 2, 1050 Brussels, Belgium. E-mail:Giju.Kalathingal~at~vub.ac.be > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request~at~ccl.net]On > Behalf Of H. Georg Schreckenbach > Sent: vrijdag 23 januari 2004 18:55 > To: chemistry~at~ccl.net > Cc: schrecke~at~cc.UManitoba.CA > Subject: CCL:summary: "easy" literature on modelling of bio-molecules? > > > Here is, as promised, my summary. Many thanx to all who replied! > > Best regards, Georg > > > > From: Alan Grossfield > > One good possibility would be "Molecular modellling: principles and > applications", by Andrew Leach. The second edition came out in 2001, > and it covers most areas of molecular modelling, including ab initio > calculations, molecular mechanics, molecular dynamics and monte carlo, a > smattering of advanced techniques, and some informatics type stuff. > > ---- > This book was also recommended by a number of other people. I > don't copy all of > these replies here. GS. > ---- > > From: Kenny Lipkowitz > > A book series I co-edit has a lot of tutorials and reviews on various > aspects of computational chemistry beyond what one might find in > traditional books onmolecular modeling. The series is called Reviews in > Computational Chemistry, published by Wiley and has about 20 volumes now. > > From: Wayne Steinmetz > > I developed a large library in preparation for a course in molecular > modeling. Here are two texts: > a) A. R. Leach, Molecular Modelling, 2nd. ed. ,Prentice-Hall,2001, ISBN > 0-582-38210-6. > This was the text for the course. It provides the best overall > coverage of > the field. > b) T. Schlick, Molecular Modeling and Simulation, Springer, 2000. ISBN > 0-387-95404-X. Schlick takes an unusual multidisciplinary approach and > combines insights from molecular biology, biophysics, and mathematics. > > From: Aldo Jongejan > > Just some books I thought of: > > Allen & Tildesley - Computer Silmulation of Liquids (Fortran code) > Oxford University Press (Clarendon Press) ISBN 0-19-855375-7 > ISBN 0-19-855645-4 (pbk) > > D. Rappaport - The Art of Molecular Dynamics (C code) > > Daan Frenkel & Berend Smit - Understanding Molecular Simulation > ISBN: 0122673514 > > Andrew Leach - Molecular Modelling, Principles and Appications (no > programming, but general introduction to modelling) > > From: "Michael A. Wilson" > > I think what he is trying to do is a monumentally difficult task, if only > becuase there are so many different aspects to consider. One question, of > course, is what does he hope to accomplish? Does he think that no > CS types have > thought about and contributed to the development of existing > modeling codes? Or > that computational chemistry, physics and biology are not > informed by recent > advances in computer science? > > Having said that, I guess some of the standard texts on modeling, > such as "Allen > and Tildesley" or "Hockney and Eastwood" would be a good place to start. > > > -- > Dr. H. Georg Schreckenbach > Department of Chemistry, University of Manitoba > Winnipeg, MB, R3T 2N2, Canada > phone: (+204) 474-6261 > FAX: (+204) 474-7608 > http://home.cc.umanitoba.ca/~schrecke/ > > ------------------------------------------------- > This mail sent through IMP: http://horde.org/imp/ > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY~at~ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST~at~ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow~at~nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Sat Jan 24 17:58:26 2004 Received: from atom.chem.iupui.edu (atom.chem.iupui.edu [134.68.137.125]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0OMwQjs022097 for ; Sat, 24 Jan 2004 17:58:26 -0500 Received: from chem.iupui.edu (unknown [134.68.137.128]) by atom.chem.iupui.edu (Postfix) with ESMTP id E1E0155D917; Sat, 24 Jan 2004 16:36:28 -0600 (CST) Message-ID: <40130016.C7EE0FDF/at/chem.iupui.edu> Date: Sat, 24 Jan 2004 17:30:41 -0600 From: "Boyd, D." X-Mailer: Mozilla 4.79C-CCK-MCD {C-UDP; EBM-APPLE} (Macintosh; U; PPC) X-Accept-Language: en MIME-Version: 1.0 To: OSC CCL , QSAR & Modelling Society , CHMINF-L Subject: computational chemistry at Regional ACS Meeting Content-Type: text/plain; charset=iso-8859-1; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Colleagues, The 36th Central Regional American Chemical Society Meeting will be held in Indianapolis, June 2-4, 2004. This is one of the larger regional meetings. Three computational chemistry symposia will be held: 1. Computational Solutions to Alzheimer's Disease. Chair: Donald B. Boyd, Ph.D., Department of Chemistry, Indiana University-Purdue University at Indianapolis 2. Where Do We Go Next with Docking and Scoring Methodologies? Chair: Michal Vieth, Ph.D., Discovery Chemistry Research, Lilly Research Laboratories, Indianapolis 3. General contributions. Abstracts should be submitted by April 9. Online registration and meeting details are available from the ACS Office of Regional Meetings website at http://membership.acs.org/c/cerm2004/, which requires a browser that supports frames. The meeting and housing are conveniently located at the Indiana University-Purdue University at Indianapolis (IUPUI) Conference Center and Hotel. We welcome everyone s participation at the Central Regional ACS Meeting. Thanks, Don Donald B. Boyd, Ph.D. Research Professor of Chemistry http://chem.iupui.edu/ Department of Chemistry Indiana University-Purdue University at Indianapolis Indianapolis, Indiana 46202-3274, U.S.A. E-mail boyd/at/chem.iupui.edu