From chemistry-request[ AT ]ccl.net Fri Jan 23 12:53:52 2004 Received: from electra.cc.umanitoba.ca (electra.cc.umanitoba.ca [130.179.16.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0NHrpjs010546 for ; Fri, 23 Jan 2004 12:53:51 -0500 Received: from capella.cc.umanitoba.ca (server_at_capella.cc.umanitoba.ca [130.179.16.13]) by electra.cc.umanitoba.ca (8.12.10/8.12.10) with ESMTP id i0NHtNF9013760; Fri, 23 Jan 2004 11:55:25 -0600 (CST) Received: (from server %-% at %-% localhost) by capella.cc.umanitoba.ca (8.12.10+Sun/8.12.2) id i0NHtNl8014238; Fri, 23 Jan 2004 11:55:23 -0600 (CST) Received: from net118.chem.umanitoba.ca ( [net118.chem.umanitoba.ca]) as user schrecke&$at$&localhost by webware.cc.umanitoba.ca with HTTP; Fri, 23 Jan 2004 11:55:23 -0600 Message-ID: <1074880523.4011600b9caf6_at_webware.cc.umanitoba.ca> Date: Fri, 23 Jan 2004 11:55:23 -0600 From: "H. Georg Schreckenbach" To: chemistry_at_ccl.net Cc: schrecke_at_cc.UManitoba.CA Subject: summary: "easy" literature on modelling of bio-molecules? MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.1 X-Originating-IP: 130.179.49.38 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 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/