From Pieter.Stouten@EMBL-Heidelberg.DE Tue Nov 20 18:18:22 1992 Date: 20 Nov 1992 17:18:22 +0100 From: Pieter Stouten Subject: FWD: Seminar on Molecular Modeling To: chemistry@ccl.net Message-Id: <01GRDS25FBWG8Y5KUR@EMBL-Heidelberg.DE> Organization: European Molecular Biology Laboratory, Heidelberg [...] Date: 17 Nov 1992 13:30:58 -0500 From: Cyrelle Gerson Subject: Seminar on Molecular Modeling [...] If you're like many scientists, you wonder if there's anything more to computer-aided modeling than stunning graphics and sophisticated theory. Maybe you question whether computer-aided modeling has ever actually led to the development of any new products. On March 16, 1993, you'll have an answer. LIVE VIA SATELLITE, the American Chemical Society will broadcast "Molecular Modeling in the Discovery of New Drugs." This seminar is international in scope and is designed for those who perform basic research in drug development or macromolecular structure, including pharmaceutical, medicinal, or computational chemists, biochemists, or structural biologists. Participants should possess a basic knowledge of molecular interactions, medicinal chemistry and organic chemistry. Familiarity with computational chemistry and X-ray crystallography is highly recommended. The host will be Helen Free, President-Elect, American Chemical Society. American speakers from Merck Research Laboratories, National Cancer Institute, and Agouron Pharmaceuticals will be featured. ACS is also negotiating with two European speakers to have them participate as well. In Just Three Hours This Seminar Will Cover: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - A New Technology That Has Lead to the Discovery of New Drugs - How Structural Information is Used in the Discovery of New Drugs - The Basics and Specifics of Ligand/Macromolecule Interactions - How Visualization of Enzyme/Inhibitor Complexes Can Suggest Optimization Strategies and Even Lead to de novo Design - How to Implement New Technology for the Discovery of New Drugs - Ways That Structural Information Can be Used to Discover Novel Pharmaceutical or Paradigms for Drug Design - New or Alternative Approaches to Solving Your Particular Drug Design Problems - How Structure Can Help You to Conceptualize Drug Resistance It will also feature panel discussions--an invaluable opportunity to pose your most pressing questions directly to the speakers, all of whom are noted experts in the field of molecular modeling. [...] Sincerely, Cyrelle Gerson Internet: ckg97@acs.org Bitnet: ckg97@cas Manager, Media Courses PS: If you are not interested, but you know of others who would be, please forward this message to them. From sauer@organik.uni-erlangen.de Fri Nov 20 12:30:39 1992 From: Wolfgang Sauer Message-Id: <9211201633.AA17900@derioc1.organik.uni-erlangen.de> Subject: quoting the list To: CHEMISTRY@ccl.net (CompChem MeilExploder) Date: Fri, 20 Nov 92 17:33:07 MET Hi netters, >from time to time (quite frequently, actually) interesting statements are exchanged through this forum. In some cases these are not underlaid by refs to the literature, but purely by the experiences of the respective author. Surely, nobody would regard something sent to a mail exploder as 'confidential', but are entries to the list quotable ? As long as all of them are kept at OSC and therefore can be retrieved for checking, I'd see no reason, why not ... But then: how ? Is this a "Joe Someone: pers.comm." ? Will "computational chemistry mailing list, message-id #, Joe Someone, Feb 30 1992" suffice ? I'd be most interested to hear (or rather read) your opinion. Thanks in advance, Wolfgang Sauer PS: summary to the list, if requested. -- +======================================+=====================================+ | Wolfgang Sauer | | | Institut fuer Organische Chemie I | "You have to be three standard | | Henkestr. 42, D-8520 Erlangen, FRG | deviations away from a normal | | | personality to like UNIX." | | sauer@organik.uni-erlangen.de | | | Tel.: 49/0 - 9131 - 85 - 2952 | Morris Jones (C&T) | | Fax: - 9132 | | +======================================+=====================================+ From wolpert@lead.chem.utk.edu Fri Nov 20 08:56:59 1992 Date: Fri, 20 Nov 92 13:56:59 -0500 From: wolpert@lead.chem.utk.edu Message-Id: <9211201856.AA12031@lead.chem.utk.edu> To: CHEMISTRY@ccl.net Subject: HONDO8 timer problems on the IBM RS/6000 My research group has been having problems getting the HONDO8 timer function to work properly on our IBM RS/6000. We were wondering if other people have had the same difficulties, and if people know how to fix it. Anyone else having problems with the timer, or know of a solution, please reply to me. Thank you. Edward Wolpert (wolpert@lead.chem.utk.edu) Grad student at University of Knoxville, TN, in Dr. Bloor's research group. From srheller@asrr.arsusda.gov Tue Nov 20 10:12:00 1992 Message-Id: <199211201915.AA14642@oscsunb.ccl.net> Date: 20 Nov 92 14:12:00 EDT From: "STEPHEN R. HELLER" Subject: Software for review To: "chemistry" 20 November, 1992 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I now have some packages in hand (see below) and I am looking for people who are willing to review the software. In return for the review you get to keep the software. The review should be completed in 1-2 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. I have tried this approach with some software for review in the past few months and it is working reasonably well. (For those who haven't finished your reviews of software sent a few months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I hope it continues to work. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me I have chosen someone else to review the particular package. As I get many, many replies to this message, please do not respond after 25 November, as I am sure the software will be gone by then. I can be reached on INTERNET (SRHELLER@ASRR.ARSUSDA.GOV), or if necessary, by phone at 301-504-6055 or FAX at 301-946-2704. PLEASE BE SURE TO INCLUDE AN STREET ADDRESS AND PHONE NUMBER!!! (I send the software by Federal Express.) Steve Heller The packages I now have are: 1. RAIN, version 2.0 (Reactions and Intermediates Networks), an IBM PC based program for the formal generation of reaction networks. It constructs possible reaction paths between starting materials and final products. 2. Aldrichem on CD-ROM for the IBM PC. 3. Aldrich Catalog (1992-1993) on CD-ROM for the IBM PC. 4. ConSystant & Chemeleon for the IBM PC. ConSystant is for file conversion of chemical data formats. Chemeleon, running under Windows, allows you to cut and paste chemical structures and converts the format as needed for one application to another. 5. ChemWindow for the IBM PC running under Windows & ChemIntosh for the Mac. This is a very popular chemistry drawing program. 6. STN Mentor packages for the IBM PC. These are Interactive learning packages for a number of STN databases: the INSPEClab file, the CAIab file, the PHYSlab file, and the BIOSISlab file. 7. STN Express, version 3.10 for the IBM PC. 8. Elsevier "Active Library on Corrosion". This is a IBM PC based CD-ROM hypermedia package. 9. Jandel Scientific, Peakfit Version 3.0, for the IBM PC. This is a nonlinear curve fitting software package for chromatography and spectroscopy. 10. Borland's Paradox DBMS, version 4.0 for DOS, for the IBM PC. From DSMITH@uoft02.utoledo.edu Tue Nov 20 10:53:17 1992 Date: 20 Nov 1992 14:53:17 -0400 (EDT) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Re: quoting the list To: sauer@organik.uni-erlangen.de Message-Id: <01GRDMSNWPGI001ANG@UOFT02.UTOLEDO.EDU> I just submitted and had accepted a paper to the Journal of Organic Chemistry on our work involving aromatic nitrenium ions (it is scheduled to appear in issue #1, 1992). If you recall, I posted some questions to the net about Jahn-Teller distortion because we were seeing something we thought was JT distortion in our triplet state systems. The ensuing discussion led to our redefining the problem as one of Hartree-Fock doublet instability, and doing appropriate calculations to try to eliminate this problem. In the paper, we referenced the net in a footnote as follows: "For a general discussion of this instability problem, see: Chambaud, G.; Levy, B.; Millic, P. Theor. Chim. Acta 1978, 48, 103. We thank the many readers of the OSC Chemistry mail exploder for their input and suggestions relating to this problem." BTW, the complete set of mail on this topic is archived at ftp.utoledo.edu in the [.chemistry] directory, and is available via anonymous ftp. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From nauss@wrair-emh1.army.mil Tue Nov 20 11:57:00 1992 Message-Id: <199211202201.AA17244@oscsunb.ccl.net> Date: 20 Nov 92 16:57:00 EST From: nauss@wrair-emh1.army.mil Subject: Quoting the list To: "chemistry" Good day, netters - Wolfgang Sauer brought up an interesting and potentially important point. Can or should statements made on the net be quoted? I would like to make this suggestion. For a formal presentation or manuscript, the writer or speaker should contact the source of the statement on the net. The two individuals can then discuss what should be the correct citation. Probably either personal communication or unpublished data. However, just maybe the source for the net may know a better citation than just a message on the net. Just a thought - Jeff Nauss -------------------------------------------------------------------------------- E-mail address: nauss@wrair-emh1.army.mil Mailing Address: Department of Gastroenterology Division of Medicine Walter Reed Army Institute of Research ATTN: MAJ Jeffrey L. Nauss, Ph.D. Washington, D.C. 20307-5100 Telephone: 202-576-3485 From khillig@Chem.LSA.umich.edu Fri Nov 20 12:15:14 1992 Date: Fri, 20 Nov 92 17:15:14 -0500 From: khillig@Chem.LSA.umich.edu Message-Id: <9211202215.AA22863@Be> To: chemistry@ccl.net Subject: Where can I get a copy of Cadpac? Netters, I'd appreciate it if someone out there could tell me if the Cadpac ab initio program is available for download / purchase, and if so who to contact to get a copy. We'd prefer a parallelized SGI version, or an RS6000 version; I'm reluctant to port it myself if these are unavailable, but since it's my department Chairman who wants it I may not have a choice ;-) Thanx, From KRUGH@chem.chem.rochester.edu Fri Nov 20 14:23:00 1992 Date: Fri, 20 Nov 1992 18:23 EDT From: "Thomas R. Krugh" Subject: Color printers for an SGI Indigo To: CHEMISTRY@ccl.net, krugh@chem.chem.rochester.edu Message-Id: <01GRDUBDH7KG0003SB@UORCHEM> My colleagues have funds to purchase a color printer for a new SGI Indigo R4000 computer. We would appreciate comments on the availablility of printers in the under $12K range. Comments on quality of output is also appreciated. We have the HP 550C plotter available. They are looking for printers, for making both hard-copy output and transparencies. We would like to have the printer on a network for sharing. Thanks Thomas R. Krugh Department of Chemistry Voice: (716) 275-4224 FAX: (716) 473-6889 From Louis.Grace@um.cc.umich.edu Fri Nov 20 15:21:30 1992 Date: Fri, 20 Nov 92 20:21:30 EST From: Louis.Grace@um.cc.umich.edu To: chemistry@ccl.net Message-Id: <17668618@um.cc.umich.edu> Subject: Gaussian 90/92 calculations To anyone who can help me: I have been running Gaussian calculations on some catechols and related molecules. I am interested in calculating their electronic transition moments, i.e., the change in charge distribution which occurs when an electron is excited from the HOMO to the LUMO. To do this, one sums the squares of the AO coefficients in a special way. Since the AO's and MO's are supposed to be normalized, I thought I would check by summing the squares of the AO coefficients in each MO. The first half dozen or so were close to 1. Then they went way down (about .4 and lower). The HOMO summed to about .6, the LUMO to 1.4, and the four or five above that went way up -- 1.4, 3.5, 6.0, 4.2, 8.2, etc. Some get REALLY big after that (20.0!). Anyway, I was wondering not only what might cause this, but how one can fix the problem. Does this happen under special conditions in Gaussian? Is there a way to adjust for it, either in the Gaussian runs or after the fact? Any insight into how to get around or fix this problem would be most welcome. Thanks! Louis Grace Department of Chemistry The University of Michigan