From szilagyi@indy.mars.vein.hu Thu Dec 7 03:56:28 1995 Received: from indy.mars.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.10/950822.1) id DAA06394; Thu, 7 Dec 1995 03:55:14 -0500 Received: by indy.mars.vein.hu (940816.SGI.8.6.9/930416.SGI.AUTO) id JAA09880; Thu, 7 Dec 1995 09:55:15 -0800 From: "Robert K. Szilagyi" Message-Id: <9512070954.ZM9878@indy.mars.vein.hu> Date: Thu, 7 Dec 1995 09:54:59 -0800 In-Reply-To: A J Turner "CCL:Unit interconversion" (Dec 6, 11:22pm) References: X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Re: CCL:Unit interconversion Cc: A J Turner Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii >From the user guide of G92 (page 295, Appendix II): 0.529177249 A = 1 Bohr [1] 4.184 J = 1 Cal [2] 4.3597482E-18 J = 1 Hartree [1] [1] E.R. Cohen and B.N. Taylor, The 1986 Adjustment of the Fundamental Physical Constants, Pergamon, Elmsford, NY, Vol 63, 1986 [2] Pure and Applied Chemistry, 51 1 (1979) -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi University of Veszprem METMOD FF Ph.D. student Dept. Org. Chem. L1 Email: szilagyi@elod.vein.hu Veszprem, H-8201 L2 | R1 Phone: +36-(88)-422022/395 Egyetem u. 10 >W=C< :-) -> +36-(20)-461413 (0-24 h) P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 http://mm1.vein.hu/ http://mm2.vein.hu/~isom ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ *************** All opinions are my own, NOT my employer's *************** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From M.Langoor@ams.chem.ruu.nl Thu Dec 7 05:41:30 1995 Received: from ams.chem.ruu.nl for M.Langoor@ams.chem.ruu.nl by www.ccl.net (8.6.10/950822.1) id FAA07377; Thu, 7 Dec 1995 05:36:13 -0500 Received: from [131.211.60.238] by ams.chem.ruu.nl with SMTP (Apple Internet Mail Server 1.0); Thu, 7 Dec 1995 11:35:59 +0100 X-Sender: M.Langoor@ams.chem.ruu.nl (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: M.Langoor@ams.chem.ruu.nl (Marcel Langoor) Subject: CCL:H-bond accuracies within MM3 Date: Thu, 7 Dec 1995 11:35:59 +0100 Dear netters, I'm using MM3(92) to calculate conformations of compounds with intramolecular hydrogen bonds. From the resulting (energy-minimized) structures I obtain parameters like e.g. d(H...X) and <(X-H...X), i.e. the distance between donor- and acceptor-atom and the often used "hydrogen bond angle", respectively. My question is: What are the accuracies in the above mentioned parameters ? (Are we talking about 0.01 or 0.1 Angstrom ? and 1 or 10 degrees ?) Please respond if somebody has any ideas about this topic or perhaps literature references on it. If there is enough interest I will send a summary to the net. Thanking you in advance. Marcel --------------------------------------------------- Marcel H. Langoor Utrecht University Dept. of Analytical Molecular Spectrometry Section IR/Raman P.O. Box 80083 3508 TB Utrecht phone +31 30 2536811 fax +31 30 2518219 e-mail: m.langoor@ams.chem.ruu.nl --------------------------------------------------- From sz1296@rzmail.uni-erlangen.de Thu Dec 7 08:11:32 1995 Received: from max3.rrze.uni-erlangen.de for sz1296@rzmail.uni-erlangen.de by www.ccl.net (8.6.10/950822.1) id HAA09238; Thu, 7 Dec 1995 07:59:49 -0500 From: Received: from cd4680fs.rrze.uni-erlangen.de by max3.rrze.uni-erlangen.de; Thu, 7 Dec 95 12:43:55 +0100 Received: from local by cd4680fs (5.61/cl-RRZE) id AA26751; Thu, 7 Dec 95 12:43:54 +0100 Subject: help To: chemistry@www.ccl.net Date: Thu, 7 Dec 95 12:43:53 MET X-Mailer: ELM [version 2.3 PL11] Message-Id: <30c6d37b30cb002@max3.rrze.uni-erlangen.de> Dear CCL users, A friend of mine who hasn't got a proper access to internet is seeking information about [W(CO)3(Cp)Cl] (Cp= Cyclopentadienyl). (I hope I got that right) He'd like to know something about the use of that substance, spectroscopic data or anything else. As I am NOT subscribed to the CCL, please send a copy of your answer to me, that is: sz1296@rrze.uni-erlangen.de Thank you very much in advance From states@ibc.WUStL.EDU Thu Dec 7 17:56:39 1995 Received: from medicine.wustl.edu for states@ibc.WUStL.EDU by www.ccl.net (8.6.10/950822.1) id RAA24234; Thu, 7 Dec 1995 17:43:53 -0500 Received: from ibc.WUStL.EDU (bison [128.252.122.174]) by medicine.wustl.edu (8.7/8.7) with SMTP id QAA06549 for ; Thu, 7 Dec 1995 16:41:20 -0600 (CST) Received: from ibc (localhost) by ibc.WUStL.EDU (5.x/SMI-SVR4) id AA17041; Thu, 7 Dec 1995 16:43:52 -0600 Sender: states@ibc.wustl.edu Message-Id: <30C76E28.30B@ibc.wustl.edu> Date: Thu, 07 Dec 1995 16:43:52 -0600 From: "David J. States" Organization: Institute for Biomedical Computing X-Mailer: Mozilla 2.0b3 (X11; I; SunOS 5.4 sun4m) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: states@ibc.wustl.edu Subject: Call for Papers - Intelligent Systems for Molecular Biology '96 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Fourth International Conference on Computational Biology Intelligent Systems for Molecular Biology '96 June 12-15, 1996 Washington University, St. Louis, Missouri, USA http://ibc.wustl.edu/ismb96 Call For Papers An electronic mailing list can be joined by sending a message to ismb96@ibc.wustl.edu with the word "subscribe" as the body of the message. Key Dates Meeting: June 12-15, 1996 Paper Submissions Papers due: Feb 1, 1996 Replies to authors: Mar 15, 1996 Revised papers due: Apr 1, 1996 Open Poster Submissions Abstracts due: Apr 1, 1996 Tutorial Proposals Full proposals due: March 18, 1996 Replies to authors: April 1, 1996 Draft handouts due: April 15, 1996 Final handouts due: May 13, 1996 Tutorials presented: June 12, 1996 The purpose of the ISMB conference is to disseminate the latest developments in computational molecular biology and biophysics and to stimulate new work on the application of intelligent computational systems to problems in molecular biology. ISMB is a multidisciplinary conference bringing together scientists from computer science, mathematics, statistics, and molecular biology. Its scope extends to any computational method or system supporting a biological task that is algorithmically, cognitively, or conceptually challenging, involves a synthesis of heterogeneous information, or exhibits the emergent properties of an "intelligent system." From a computational perspective, areas of interest include adaptive systems, intelligent experimental control, data modeling, machine learning, artificial intelligence, combinatorics, stochastic optimization, string and graph algorithms, linguistic methods, and parallel computer technologies. Biological areas of interest include molecular structure, genomics, molecular sequence analysis, evolution and phylogenetics, adaptive experimental systems, and molecular biology. Emphasis is placed on the validation of methods using real data sets and on practical application in the biological sciences. The ISMB conference has attracted a large and enthusiastic audience comprising scientists involved in application areas such as artificial intelligence, structural biology, DNA, RNA and protein sequence analysis and structure prediction, genome mapping, gene identification, molecular biology data and knowledge bases, and the modeling of biochemical processes. We are continuing the tradition of soliciting original papers, which will be rigorously refereed and published (by AAAI Press and the MIT Press) in proceedings available at the conference. The conference proceedings are indexed in the Medline database. The previous ISMB meetings were 1993: National Library of Medicine, USA 1994: Stanford University, USA 1995: Cambridge University, UK The four-day conference will feature introductory and advanced tutorials on June 12th and presentations of original refereed papers, posters, and invited talks (June 13-15). There will be special sessions at the conference on "Whole Genomes: Challenges and Implications," and on the "Interconnection of Molecular Biology Databases (MIMBD)." A test suite of raw data will be set aside to evaluate base-calling and gene-finding programs. A job fair and a vendor fair are also being organized. Organizing committee David States (states@ibc.wustl.edu) Terry Gaasterland (gaasterl@mcs.anl.gov) Randall Smith (rsmith@imgen.bcm.tmc.edu) Keynote Speakers Robert Waterston, Washington Univ., St. Louis David Haussler, Univ. of California, Santa Cruz Russell Doolittle, Univ. of California, San Diego Chris Sander, EMBL, Heidelberg Contact address ISMB '96 Institute for Biomedical Computing Washington University School of Medicine 700 South Euclid Avenue St. Louis, MO 63110-1012 USA Phone: (314) 362-2134 FAX: (314) 362-0234