From chemistry-request@ccl.net Tue Apr 14 03:48:33 1992 Date: Mon, 13 Apr 92 23:14:59 PDT From: burger@violet.berkeley.EDU To: chemistry@ccl.net Status: R I am looking for the Fortran source code (subroutine) for the generation of contour plots from 3-dimensional data. Thanks in advance Peter --------------------------------------------------------------------- Peter Burger postdoctoral fellow UC Berkeley burger@violet.berkeley.edu From chemistry-request@ccl.net Tue Apr 14 11:42:32 1992 Date: Tue, 14 Apr 92 09:34:58 EDT From: rs0thp@rohmhaas.COM (Dr. Tom Pierce) Subject: Final Request for Abstracts for Washington ACS meeting To: chemistry@ccl.net Status: RO Dear Folks, If you wish to present a poster or talk at the Washington Meeting of the ACS, abstracts must be sent in this week. Thanks for your time. Tom Pierce COMP Program Chair-92 ----------------------------------------------------------------- LAST CALL for Abstracts... Washington Meeting August 23-28 1992. ONE copy of 150(+- 50)Word Abstract(ACS Abstract Form) due by April 17, 1992 to respective chairmen (Send Electronic copies to rs0thp@rohmhaas.com). Genome Information- Dr. Steve Heller, Building 005 Rm 337, USDA ARS BARC-W, Beltsville, MD 20705-2350. 301-504-6055 / FAX 301-504-6231, srheller@asrr.arsusda.gov (tentatively Monday) General Computational Chemistry - Poster and Oral Sessions - Dr. Thomas Pierce, Rohm and Haas, P.O. Box 219, Bristol PA 19007, 215-785-8989 - rs0thp@rohmhaas.com(tentatively Monday) Rapid Methods of Computational Chemistry (tentatively Tuesday Aug. 25th.), Dr. Allen Richon 314-567-3927 fax 314-997-6760 Molecular Mechanics Force Fields - Dr. Thomas Pierce, Rohm and Haas, P.O. Box 219, Bristol PA 19007, 215-785-8989-rs0thp@rohmhaas.com (tentatively Wednesday) Computer Networks and Chemistry Dr. Dennis Gerson, IBM Comp.,1503 LBJ Freeway, Dallas, TX 75234-6032, (214)-406-7452 gerson%dfwvm04@vnet.ibm.com(tentatively Thursday) Structure Searching - Dr. G.W. Milne, Building 37, Room 5C28,NIH, Bethesda, MD 20892 301- 402-3115 (GWA22@CAS)(tentatively Friday) Sincerely, Thomas Pierce, thpierce@rohmhaas.com or rs0thp@rohvm1 Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." !v From chemistry-request@ccl.net Tue Apr 14 12:14:05 1992 Date: Tue, 14 Apr 1992 09:54 CST From: Andy Holder Subject: DRAW To: CHEMISTRY@ccl.net Status: R Just a quick note. The original version of the DRAW code for visualization of AMPAC/MOPAC calculations was written by Don Storch while working in the Dewar group at the University of Texas at Austin. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Tue Apr 14 15:26:05 1992 Date: Tue, 14 Apr 92 13:07:15 EDT From: salahub@ERE.UMontreal.CA (Salahub Dennis R.) Subject: 11th Canadian Symposium on Theoretical Chemistry To: chemistry@ccl.net Status: R ******** Reminder. Please register as soon as possible. If you prefer to register later, I would appreciate an indication of your intention to attend. THis will help us in our planning. **** Please tell your friends and post a copy in your department. **** THANK YOU !!! Dennis Salahub ************* 11th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY AUGUST 2-7, 1992, MONTREAL, QUEBEC, CANADA Bryan C. Sanctuary Dennis R. Salahub Department of Chemistry Departement de chimie McGill University Universite de Montreal 801 Sherbrooke St. W. C.P. 6128, Succ. A Montreal, Que., Canada, H3A 2K6 Montreal, Que., Canada H3C 3J7 (514)398-6930 (514) 343-6755 Fax: (514) 398-3797 (514) 343-7586 BRYANS@OMC.LAN.MCGILL.CA SALAHUB@ERE.UMONTREAL.CA The 11th Canadian Symposium on Theoretical Chemistry will be held August 2-7, 1992 at McGill University, Montreal, Quebec. McGill University is located in downtown Montreal. PROGRAM The program will include invited papers and contributed posters in all areas of theoretical chemistry. The following topics are emphasized: advances in ab initio techniques clusters collision theory density functional theory geometrical phases intramolecular dynamics liquids molecular modeling (including biosystems) spectroscopy statistical mechanics transition-metal systems In addition some leading experimentalists will present plenary lectures. INVITED SPEAKERS A.R. Allnatt, Canada A. Kusalik, Canada A. Becke, Canada W. Kutzelnigg, Germany T. Carrington, Canada J.-P. Malrieu, France M. Child, England C.A. Mead, U.S.A. S. Clough,England H. Metiu, U.S.A. G. Corey, Canada H. Nakatsuji, Japan A. DePristo, U.S.A. I. Oppenheim, U.S.A. R. Dumont, Canada R. Parr, U.S.A. M. Fixman, U.S.A. G. Patey, U.S.A. R. Fournier, Canada J. Polanyi, Canada R. Friesner, U.S.A. K. Raghavachari, U.S.A. B. Gerber, Israel D. Ringe,U.S.A. R. Hagland, U.S.A. D. Ronis, Canada A. Hagler, U.S.A. R.F. Snider, Canada N. Handy, England G. Stell, U.S.A. B. Hess, Germany W. C. Still, U.S.A. W. Kohn, U.S.A. R. Stratt, U.S.A H. Kroto, England M. Zerner, U.S.A. T. Ziegler, Canada For further information and registration forms, please contact either Bryan Sanctuary or Dennis Salahub at the above addresses. -- ************************************************************ * Dennis Salahub SALAHUB@ERE.UMONTREAL.CA * * Departement de chimie Tel. (514) 343-6755 * * Universite de Montreal Fax (514) 343-2468 * * C.P. 6128, Succ. A N.B. new fax * * Montreal, Quebec H3C 3J7 92-01-30 * * Canada * ************************************************************ From chemistry-request@ccl.net Tue Apr 14 21:05:46 1992 Date: Tue, 14 Apr 92 16:57:04 CDT From: tripos!mac@uunet.UU.NET (Malcolm Cline) Subject: workshop/seminar announcement To: uunet!ccl.net!chemistry@uunet.UU.NET Status: R ####################################################### ### ### ### QSAR for Scientists ### ### ### ####################################################### A Workshop for Computational Chemists and Researchers who want to use successful statistical techniques to analyze research projects and direct molecular design. When: April 23-24, 1992 9:00 am--5:00 pm each day Where: North Carolina Supercomputing Center 3021 Cornwallis Rd Research Triangle Park, NC Sponsors: TRIPOS Associates, Inc. in collaboration with Silicon Graphics and the North Carolina Supercomputing Center Registration and Fees: Call Martha Owens at TRIPOS, 1-800-323-2960 between 8:30 am and 5:00 pm CST. Fee includes course materials, lunch and refreshments for the 2-day course. $985 for commercial and $200 for academics. Notes: (1) QSAR (Quantitative Structure Activity Relation- ships) allows scientists to extract all the information available in their research data, analyze it, and use it to guide project decisions. (2) TRIPOS software product SYBYL/QSAR will be used to interpret the results of sample case studies. (3) Completion of the course will give you an under- standing of QSAR analysis, CoMFA, SYBYL's Molecular Spreadsheet, molecular design strategy implementation, and results interpretation. (4) There will be a ****FREE**** seminar at the same site on April 22, 1992. mac Malcolm Cline Applications Scientist TRIPOS Associates From jkl@ccl.net Tue Apr 14 22:31:55 1992 Date: Tue, 14 Apr 1992 22:31:51 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: MM2/MM3 parameters program is here Status: R Thanks to Dora Schnur from Monsanto we have a very useful addition to our software archives. The program was written for UNIX System V for Silicon Graphics, so other C's may require some small modifications. Also, you are required by the Copyright of the program to notify dmschn@bb1t.monsanto.com (Dora Schnur) that you have a copy of the program. Just send a short note with your name and address to dmschn@bb1t.monsanto.com that you retrieved the program. It does not bind you to anything, but is a condition for releasing the program to the general public. Please comply (you never know if I know what you took...). >From readme file: "mm2_params" is a C language program which attempts to remedy missing parameter messages from either MM2(87) or MM3. Often, MM2/MM3 will be unable to process a structure because required parameters are missing. One method of supplying crude parameters is for the researcher to manually select them from known parameters based on their knowledge of the similarity of atom types, using atom number, hybridization, electronegativity, etc. "mm2_params" attempts to replicate this similarity matching in an automated, consistent fashion. "mm2_params" does NOT produce optimized parameters - it produces a first guess based solely on similarities, which is intended to be used as an adequate starting point for optimization by the researcher. For method details, see The Journal of Computational Chemistry (1991) 12(7), 844, "Development of an Internal Searching Algorithm for Parameterization of the MM2/MM3 Force Fields". You can download the program by using ftp in the following way: %ftp www.ccl.net (or ftp 128.146.36.48) Name: anonymous Password: Your_e-mail_address ftp> ascii ftp> cd pub/chemistry/mm2_params ftp> mget * ftp> quit If you do not have ftp, you may still obtain the program by using our e-mail interface. Send the following message: send ./mm2_params/mm2.site_parameters from chemistry send ./mm2_params/posting from chemistry send ./mm2_params/mm2_params.c from chemistry send ./mm2_params/mm2_params.make from chemistry send ./mm2_params/readme.mm2_params from chemistry send ./mm2_params/thiophene.mm2 from chemistry send ./mm2_params/thiophene.para from chemistry send ./mm2_params/thiophene_mm2.out from chemistry send ./mm2_params/utility.c from chemistry send ./mm2_params/utility.h from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the files will be automatically forwarded to you by e-mail. One of the files mm2_params.c is 112160 bytes long and if your e-mail does not allow messages this long, bug me, and I will chop it for you. Thanks again to Dora Schnur for this needed contribution. Jan Labanowski Ohio Supercomputer Center jkl@ccl.net From chemistry-request@ccl.net Tue Apr 14 22:41:14 1992 Date: Wed, 15 Apr 92 11:41:38 EST From: Dave Winkler (Dr.) Subject: Summary of responses: metabolism software To: chminf-l@iubvm.ucs.indiana.EDU, chemistry@ccl.net Status: R Dear Netters, Attached is a summary of the responses I received to my query on the availability of metabolism prediction software. Most of the responses were from people also wanting to know what software was around. The upshot seems to be that CompuDrug, Budapest, whom I attempted to fax, could not be contacted. CompuDrug, Austin no longer operates, CompuDrug Rochester, who market a product called METABOLEXPERT, are still operating (Harold H. Borgstedt, the President, faxed me (716-292-6834)). As the name of this product is the same as that of Health designs, also of Rochester, I assume Health Designs and CompuDrug are one and the same. Many thanks to those who sent information. When I receive some hard information from CompuDrug (after Easter) I will post more information on the net. Cheers, Dave =========================================================================== From: Yvonne Martin, Abbott I just saw an ad from CompuDrug. I think they changed their name. If you don't get better information from others, send me a message. Our drug metabolism experts tried out the system a couple of years ago and discovered that it really didn't do very well with compounds for which they knew the answers. No surprise, since there is very little information in the literature compared to the millions of possible xenobiotics. Again, no surprise, since the observed metabolites depend on a delicate balance between the relative rates and amounts of different enzymes as well as blood flow and tissue distribution. That doesn't mean that this is not a good thing to work on. It is. But if I were in charge, I would want to get the fundamental information as well. There is also a fellow in England who published some with John Dearden. He has derived a model for P450 metabolism of drugs. His name is David F. V. Lewis, Department of Biochemistry, University of Surrey, Guildford, Surrey, GU2 5XH UK. He is interested in carcinogens. The leading reference is D.F.V. Lewis, C. Ionnides, and D.V. Parke "Prediction of chemical carcinogenicity from molecular and electronic structure." Tox Lett. 45 1-13 (1989) & "Structural requirements for substrates of cytochromes P-450 & P-448" Chem. Biol. Interactions 64 39-60 (1987). The new Computdrug is in Rochester NY I think. I wondered if it were connected with Health Designs. =========================================================================== From: Mark Bures, Abbott There is a company called Health Designs, Inc. that at one time had a program called MetabloExpert (or something close to that). We looked at the program only once and only ran one example, so I can't say how well it works. Health Designs, Inc. 183 East Main Street Rochester, NY 14604 (716)546-1464 The person to contact is Kurt Enslein, the president, who has done research in the area as well. ============================================================================ From: Brian Yates, University of Tasmania I have not heard from them for two years, but at that time the contact I had for CompuDrug was: John P Anerousis CompuDrug USA, Inc. PO Box 202078 Austin Texas 78720 Ph 1 (512) 331-0880 There is an article about the company in C&E News, Vol 66, September 19, 1988 page 27. ============================================================================== From: Yvonne Martin, Abbott The CompuDrug letter floated to the top of my messy desk. CompuDrug North America, Inc. P.O. Box 23196 Rochester NY 14692-3196 Phone 716-292-6830 FAX 716-292-6834 Harold Borgstedt MD. President "Compudrug USA of Austin TX has ceased to exist". __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia.