From szilagyi@miat0.vein.hu Fri Mar 18 07:42:21 1994 Received: from sztaki.hu for szilagyi@miat0.vein.hu by www.ccl.net (8.6.4/930601.1506) id HAA16367; Fri, 18 Mar 1994 07:12:29 -0500 From: Received: by sztaki.hu with SMTP (5.67a8/SZTAKI-3.13) id Pc05251; Fri, 18 Mar 1994 13:09:25 +0100 Received: by miat0.vein.hu with SMTP (5.61++/Vein-1.0) id AA20276; Thu, 17 Mar 94 17:04:49 +0100 Message-Id: <9403171604.AA20276@miat0.vein.hu> To: CHMINF-L@IUBVM.bitnet, chemistry@ccl.net Cc: szilagyi@miat0.vein.hu Subject: Alumina surface Date: Thu, 17 Mar 94 17:04:48 +0100 X-Mts: smtp X-Charset: US X-Char-Esc: 0 Dear netters, I am seeking researchers who was involved in alumina surface studies. Namely, I am interested in the surface structure of alumina used in catalytic applications. Any responses greatly apprecipiated. Sincerelly Yours, Rob ------------------------------------------------------------------------------- Robert C. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 h8588szi@ella.hu Egyetem u. 1 >W=C< Phone: +36-(88)-422022/156 P.O.Box 158 L3 | R2 FAX: +36-(88)-326016 HUNGARY L4 ------------------------------------------------------------------------------- From pis_diez@cpd.uva.es Fri Mar 18 09:42:26 1994 Received: from relay.rediris.es for pis_diez@cpd.uva.es by www.ccl.net (8.6.4/930601.1506) id JAA17862; Fri, 18 Mar 1994 09:07:32 -0500 Received: from rediris.es by relay.rediris.es (PMDF V4.2-14 #4193) id <01HA4D9Z23R48X0J2G@relay.rediris.es>; Fri, 18 Mar 1994 14:40:21 GMT+1 X400-Received: by mta iris-dcp in /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Fri, 18 Mar 1994 14:38:35 UTC+0100 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Fri, 18 Mar 1994 14:16:17 UTC+0100 Date: Fri, 18 Mar 1994 14:16:17 UTC+0100 From: Reinaldo Pis Diez Subject: Ionised alkali dimers. To: chemistry@ccl.net Message-id: <381*/RFC-822=pis(u)diez(a)cpd.uva.es/OU=cpd/O=uva/PRMD=iris/ADMD=mensatex/C=es/@MHS> Content-identifier: 381 Content-transfer-encoding: 7BIT Conversion: Prohibited Importance: high Priority: urgent X400-Content-type: P2-1984 (2) X400-MTS-identifier: [/PRMD=iris/ADMD=mensatex/C=es/;940318141617] X400-Originator: pis_diez@cpd.uva.es X400-Recipients: chemistry@ccl.net Hi all netters!! We're trying to evaluate the interaction potential for [Rb_2]+1 (that is the simply ionised dimer) by means of a semi- empirical method. For doing that we need some additional info like bond distance and dissociation energy for example. For neutral Rb_2 we know that the bond distance is ca. 8 a.u. and the dissociation energy is ca. 12 kcal/mol. Further, we know that the bond distance must be larger in the ion and, conversely, the bond energy must be lower, but we don't know of any reference for such a calculation or experiment. Does anyone know of some reference (both experimental and theoretical are welcome) on the subject, that is, ionised alkali dimers. Please, send answers direct to me. If someone is in- terested I could summarize to the net. Thanks in advance. Regards, Reinaldo From JKONG@ac.dal.ca Fri Mar 18 10:42:32 1994 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id KAA18676; Fri, 18 Mar 1994 10:06:29 -0500 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HA45SI4XU800359B@SYSWRK.UCIS.DAL.CA>; Fri, 18 Mar 1994 11:06:12 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HA45JHX4TC003OXQ@AC.DAL.CA>; Fri, 18 Mar 1994 11:05:34 -0400 Date: Fri, 18 Mar 1994 11:05:34 -0400 From: JING KONG Subject: Distance geometry To: chemistry@ccl.net Message-id: <01HA45JHXO42003OXQ@AC.DAL.CA> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, Sorry for bugging you again. I need a plain introduction to distance geometry to see if it will help me. Also I would like to know the current state of its applications, its limits, and its software availability. Thanks! Jing Kong Dalhousie From dixons%phvax.dnet@sb.com Fri Mar 18 13:42:46 1994 Received: from phinet.smithkline.com for dixons%phvax.dnet@sb.com by www.ccl.net (8.6.4/930601.1506) id MAA21344; Fri, 18 Mar 1994 12:49:51 -0500 From: Received: by phinet.smithkline.com (5.57/ULTRIX-az-040392); id AA18873; Fri, 18 Mar 94 12:36:45 -0500 Date: Fri, 18 Mar 94 12:36:45 -0500 Message-Id: <9403181736.AA18873@phinet.smithkline.com> To: "chemistry@ccl.net"%INET.dnet@sb.com Subject: Re: Distance Geometry >>Dear netters, >> >> Sorry for bugging you again. I need a plain introduction to >>distance geometry to see if it will help me. Also I would like to know >>the current state of its applications, its limits, and its software >>availability. >> >> Thanks! >> >>Jing Kong >>Dalhousie Jeff Blaney and I just did a review article on distance geometry and its use in modeling which we think is pretty readable and which covers various applications and advantages/disadvantages of DG. The reference is J. M. Blaney and J. S. Dixon, "Distance Geometry in Molecular Modeling", Reviews in Computational Chemistry Vol 5 (K. B. Lipkowitz and D. B. Boyd eds) pp 299-336, VCH Publishers (1994). There are a number of DG programs available including several commercial products (e. g. DG-II from Biosym, Rubicon from Daylight Chemical Information Systems, and XPLOR/DG from MSI) as well as DGEOM available from QCPE. Scott Dixon (dixons@sb.com) From eslone@mason1.gmu.edu Fri Mar 18 15:42:34 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.4/930601.1506) id OAA23336; Fri, 18 Mar 1994 14:55:39 -0500 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA26337; Fri, 18 Mar 1994 14:55:22 -0500 Message-Id: <9403181955.AA26337@mason1.gmu.edu> Subject: Looking for software To: CHEMED-L%UWF.BITNET@uga.cc.uga.edu Date: Fri, 18 Mar 1994 14:55:22 -0500 (EST) From: "J. Eric Slone" Cc: chemistry@ccl.net X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 825 Dear netters: A friend has asked me to relay his request to find a particular piece of software. Does anyone have or know of a program to estimate water absorbability of polymers? If so, please send details to eslone@mason1.gmu.edu Thanks, Eric ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________ From rklein@c3440.edvz.uni-linz.ac.at Fri Mar 18 15:44:19 1994 Received: from c3440.edvz.uni-linz.ac.at for rklein@c3440.edvz.uni-linz.ac.at by www.ccl.net (8.6.4/930601.1506) id PAA23797; Fri, 18 Mar 1994 15:35:17 -0500 Received: by c3440.edvz.uni-linz.ac.at (5.64/CFLINZ-2c1.convex) id AA12072; Fri, 18 Mar 94 21:35:29 +0100 From: rklein@c3440.edvz.uni-linz.ac.at (Klein Rudolf) Message-Id: <9403182035.AA12072@c3440.edvz.uni-linz.ac.at> Subject: non_carbon_fullerenes wanted To: chemistry@ccl.net Date: Fri, 18 Mar 94 21:35:29 MET X-Mailer: ELM [version 2.3 PL11] ************* dear netters! ************* in the literature have appeared some references about non_carbon_fullerene_like molecules, for instance: a/ Si(60) in: chem.phys.letters 213(5-6) p.498 (1993) b/ B(3n+12)N(3n+12) in: inorg. chemistry 32(17) p. 3755 (1993) c/ In(70) e.g. indium_seventy ! somewhere in: scientific american 09/1993 i'm urgently looking for more complete references about this topic. thanX a lot ... +------------------------------------------------------------------------+ + Rudolf Klein + + Johannes Kepler University Tel: ++43-732-2468 780, + + Altenberger Strasse 69 ++43-732-2468 750 + + A-4040 Linz Fax: ++43 732 2468 10 + + AUSTRIA INTERNET: rklein@c3440.edvz.uni-linz.ac.at + +------------------------------------------------------------------------+ From bishop@riga.ks.uiuc.edu Fri Mar 18 16:42:28 1994 Received: from riga.ks.uiuc.edu for bishop@riga.ks.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id PAA23979; Fri, 18 Mar 1994 15:45:00 -0500 Received: from moskva by riga.ks.uiuc.edu (NX5.67d/NX3.0M) id AA09068; Fri, 18 Mar 94 12:44:59 -0800 From: Tom Connor Bishop Message-Id: <9403182044.AA09068@riga.ks.uiuc.edu> Received: by moskva.ks.uiuc.edu (NX5.67d/NX3.0X) id AA03523; Fri, 18 Mar 94 14:44:59 -0600 Date: Fri, 18 Mar 94 14:44:59 -0600 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: DNA diagrams Reply-To: bishop@riga.ks.uiuc.edu hello netters, can anyone recommend a program that creates nice schematic diagrams for DNA. preferrably it will created the standard DNA schematics that have a "ribbon" style backbone with bars representing the bases. it would be great if it also handles proteins. but i do not care if it does analysis. thanks for any information tom From surles@SDSC.EDU Fri Mar 18 17:42:28 1994 Received: from mailserver.sdsc.edu for surles@SDSC.EDU by www.ccl.net (8.6.4/930601.1506) id RAA26102; Fri, 18 Mar 1994 17:37:01 -0500 From: Received: from hercules.sdsc.edu by mailserver.sdsc.edu (4.1/4.8) id AA01067; Fri, 18 Mar 94 14:37:08 PST Received: by hercules.sdsc.edu (5.65/1.8-client) id AA10588; Fri, 18 Mar 1994 14:37:00 -0800 Date: Fri, 18 Mar 1994 14:37:00 -0800 Message-Id: <9403182237.AA10588@hercules.sdsc.edu> To: chemistry@ccl.net Subject: Call for Papers (please post) Call for Papers Computer Tools for Molecular Modeling Hawaii International Conference on System Sciences - 28 Biotechnology Computing Track Maui, Hawaii, January 3 - 6, 1995 Co-chairs: Teri E. Klein, University of California, San Francisco Mark C. Surles, San Diego Supercomputer Center The 28th annual Hawaii International Conference on System Sciences (HICSS-28) announces a call for papers within the Biotechnology Computing Track on the topic of Computer Tools for Molecular Modeling. This minitrack focuses on current research in computer algorithms and systems for molecular modeling, drug design and structural biology. Computer-assisted molecular modeling is a relatively new and rapidly growing field of study. The development and integration of software tools directed at determining, manipulating, analyzing, and visualizing molecular structures are crucial to the success of biotechnology disciplines such as computer-aided drug design. The field is beginning to yield dramatic results as techniques move from theoretical research into practical problem-solving in the real world. This has spurred the development of numerous algorithms and special-purpose computer systems that cross disciplines including graphics, parallel processing, machine learning, neural networks, chemistry, molecular biology, biophysics, combinatorial databases and database design, pattern matching, user-interface design, and statistical methods. This minitrack brings computer scientists, computational chemists, and end users together to discuss novel algorithms and systems useful across these disciplines. We invite researchers working on one or more of the these areas to attend this minitrack which will provide a unique forum for cross-disciplinary collaborations and promises to advance the fields. Papers are invited that describe the design or effective use of computer tools in molecular modeling and computational chemistry. We loosely define "Computer Tools" as algorithms or systems that assist in the overall tasks of modeling. Substantial contributions that are still work in progress will be considered. Suggested topics include, but are not limited to: * molecular graphics techniques, including graphical user interfaces, surface generation and rendering, volume visualization * machine learning techniques in computational biology * systems for discovery and refinement of drugs, including, collaborative problem-solving systems, intelligent assistants, systems that integrate a wide variety of tools * design and use of databases in molecular design * computer tools for molecular modeling and protein engineering, including docking, genetic algorithms, analysis of non-static structures * computer tools for studying structure-activity relationships and homology * methods for assessing the quality of model protein structures * novel algorithms for bioinformatics and sequence alignment The twenty-eighth annual Hawaii International Conference on System Sciences (HICSS) includes a full three day conference track on Biotechnology. The Biotechnology Computing Track provides a forum for the interchange of ideas, research results, and system building activities in all areas of computation related to biology. It includes presentations of original research, tutorials, advanced seminars and a distinguished guest lecture. The conference is sponsored by the University of Hawaii in cooperation with the Association for Computing Machinery (ACM), the IEEE Computer Society, and the Pacific Research Institute for Information Systems and Management (PRIISM). HICSS provides an environment which promotes the interchanging of ideas among its 800-1000 attendees. One day of tutorials precede three days of concurrent talks in these four tracks: Architecture, Information Systems, Software Technology, and Biotechnology Computing. The Biotechnology Track will contain five minitracks covering the following areas: Computational Biology and Parallel Computing Computer Tools for Molecular Modeling Project-Oriented Databases and Knowledge Bases in Genome Research Protein Structure Prediction Stochastic Models and Grammars in Bioinformatics INSTRUCTIONS FOR AUTHORS Manuscripts should be 22-26 typewritten, double-spaced pages in 10 or 12 point type. Please do not send submissions significantly longer or shorter. Papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by five reviewers. Manuscripts should include a title page that identifies the title of the paper, the full name(s) of the author(s), affiliation(s), complete mailing and electronic address(es), telephone number(s) and a 300 word abstract of the paper. Due dates -------------- April 30, 1994 An optional (encouraged) 300-word abstract May 17, 1994 Feedback to the author concerning the abstract June 7, 1994 Six copies of the manuscript August 31, 1994 Notification of accepted papers October 1, 1994 Accepted camera ready manuscripts Please send submissions and questions regarding this minitrack on Computer Tools for Molecular Modeling to: Teri E. Klein University of California, San Francisco 513 Parnassus Avenue, Box 0446 San Francisco, California 94143 (415) 476-0663 (415) 502-1755 (fax) klein@cgl.ucsf.edu surles@sdsc.edu Please send questions regarding the other minitracks in the Biotechnology Track to: Lawrence Hunter National Library of Medicine Building 38A, Mail Stop 54 Bethesda, MD 20894 USA (301) 496-9300 (301) 496-0673 (fax) (hunter@nlm.nih.gov) From TANG@Kitten.Chem.uh.edu Fri Mar 18 18:42:30 1994 Received: from Kitten.Chem.uh.edu for TANG@Kitten.Chem.uh.edu by www.ccl.net (8.6.4/930601.1506) id RAA26239; Fri, 18 Mar 1994 17:47:13 -0500 Date: Fri, 18 Mar 1994 16:47:12 -0600 (CST) From: "Tang, Huang (UH-Chem)" To: chemistry@ccl.net Message-Id: <940318164712.23a01f70@Kitten.Chem.uh.edu> Subject: running parallel GAMESS on KSR , 18-MAR-1994 Dear netters, We are trying to run parallel version of GAMESS (of Mike Schmidt et al) on our KSR computer. Now we have successfully compiled it, but don't have the right shell file, pargms as well as gamess.p, to run it on KSR. Could anybody who has installed GAMESS on KSR send us the similar shell files? Thanks a lot in advance. Happy computing! -------- _ Tang, Huang _| ~- Chem. Dept, U. of Houston \, _} Houston, Texas 77204-5641 \( e-mail: tang@kitten.chem.uh.edu phone: (O) (713) 743-3269 From mac134@herald.usask.ca Fri Mar 18 18:46:20 1994 Received: from herald.usask.ca for mac134@herald.usask.ca by www.ccl.net (8.6.4/930601.1506) id RAA26374; Fri, 18 Mar 1994 17:55:01 -0500 Received: by herald.usask.ca (5.65/DEC-Ultrix/4.3) id AA16967; Fri, 18 Mar 1994 16:54:56 -0600 for Chemistry@ccl.net Date: Fri, 18 Mar 1994 16:54:55 -0600 (CST) From: Mahmood Chamankhah Subject: Summary of the query about molecular modeling workshop in Chicago To: Chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters; I had an inquiery regarding a workshop on molecular modeling in the next summer which is going to be held in Chicago. Here is the summary of what I have received. Hope this would be of help specially for those who asked me to summarize the responses. Yours all Mahmood ----------------------------------------------------------------------- From dave@mercury.chem.csiro.au Fri Mar 18 13:45:58 1994 Date: Thu, 17 Mar 94 09:52:35 EST From: Dave Winkler To: Mahmood Chamankhah , chminf-l@iubvm.ucs.indiana.edu Subject: Re: CCL:Any info regarding workshop or meeting held in Chicago? The meeting is the 13th Annual Conference of the Molecular Graphics Society, Northwestern University, July 9-13. Two of the organizers are Nicole van Opdenbosch (nicole@tripos.com) ,and Yvonne Martin (MARTIN@cmda.abbott.com). The 1995 MGS meeting will be held in Queensland, Australia (somewhere near the Great Barrier Reef). It is sponsored by the US and European Molecular Graphics Societies and the Royal Australian Chemical Institute. Peter Andrews (p.andrews@mailbox.uq.oz.au) and I are two of the organizers. I will make regular posting about this meeting closer to the time. Cheers, Dave 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. "Life is what happens to you while you're making other plans" ----------------------------------------------------------------------- From bowen@Mobius.chem.uga.edu Fri Mar 18 13:46:14 1994 Date: Fri, 18 Mar 94 16:05:59 -0500 From: "Dr. J. Phillip Bowen" To: Mahmood Chamankhah Subject: Re: CCL:Any info regarding workshop or meeting held in Chicago? Hello, I am not sure what is being planned for Chicago, but you might like to consider the American Chemical Society (ACS) short courses in moleculr modeling that we held at the University of Georgia. We are planning to have two short courses back-to-back during the last two weeks of July. We will have hardware from SGI and IBM, as well as a variety of software packages available (Biosym, Tripos, MSI, Wavefunction, MDL Information There will be a number of speakers who will lecture and oversee "hands-on" workshops. They include N. L. Allinger (Georgia), J. P. Bowen (Georgia), A. Tropsha (North Carolina), D. Liotta (Emory), R. Pealman (Texas), M. Clark (Tripos), O. Guner (MDL), G. Frey (Biosym), D. Minnor (MSI), W. Hehre (Wavefunction). You should call the ACS for more information and ask about the short courses 1-800-227-5558 ext 921. Phil Bowen --------------------------------------------------------------------------- From tj@eecs.uic.edu Fri Mar 18 13:46:38 1994 Date: Thu, 17 Mar 1994 15:23:51 -0600 From: tj ODonnell To: mac134@herald.usask.ca Subject: MGS'94 information +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 13th Annual Conference of the Molecular Graphics Society "Molecular Graphics at the Frontier" July 9-13, 1994 Northwestern University Evanston, Illinois Theme The theme of the 13th Annual Conference of the Molecular Graphics Society will be Molecular Graphics at the Frontier. The conference will feature a series of lectures on the latest developments in molecular graphics technology and applications organized into seven half day sessions. Each session will begin with a main lecture followed by selected oral presentations. Keynote Address: Professor Fred Brooks University of North Carolina at Chapel Hill Session 1: President's Forum: New Directions in the Molecular Modeling Industry Session 2: New Software Systems and Programming Paradigms for Molecular Graphics Session 3: Graphical Representation in Quantum Chemistry Session 4: Visualizing the Geometry and Topology of Molecular Structure, Properties and Interactions Session 5: Communicating, Collaborating and Educating via Molecular Graphics Session 6: Toward the Design of New Materials Session 7: Late Breaking Results Poster Session Contributed posters will be on display throughout the meeting with time in the schedule designated for poster viewing. Conference Organizers Program Committee Local Organizing Committee Arthur Olson, Chairman T.J. O'Donnell Fred Brooks Yvonne Martin Nicole Van Opdenbosch Robert Langridge Information The meeting will open mid-afternoon on Saturday, July 9 and will end late afternoon on Wednesday, July 13. More detailed information as well as abstract and registration forms will follow in the next circular. Important dates: Abstract deadline: March 15, 1994 Early registration deadline: May 1, 1994 Direct information can also be obtained by writing to: 13th Annual Conference of the Molecular Graphics Society P.O. Box 267929 Chicago, IL 60626 FAX: 312 743 7246 e-mail: mgs94@eecs.uic.edu SPECIAL EVENTS Call for Entries Molecular Graphics Art Show The Molecular Graphics Art Show will showcase artistic works which capture the complexity, diversity and beauty of the molecular world in visual form. Original works with a molecular theme are invited in a broad range of formats: computer-generated or hand-produced two-dimensional works, three-dimensional works of sculpture, and interactive pieces. Entries accepted for the Molecular Graphics Art Show will be displayed at the 1994 Meeting of the Molecu- lar Graphics Society. The Molecular Graphics Art Show will be documented in a special issue of the Journal of Molecular Graphics. For more information, contact: David Goodsell Tel. (310) 206-8270 Molecular Biology Institute e-mail: goodsell@ucla.ue.mbi.ucla.edu University of California FAX (310) 825-0982 Los Angeles, CA 90024 Film and Video Show This year there will be an evening devoted to Molecular Animation. We invite submissions of original films or videos depicting molecular themes. Content can be highly technical, educational, or simply entertaining. The goal is to provide a forum for the best in molecular animation, and to demonstrate advances in the art and science of conveying molecular structure and function. Entries accepted for the Molecular Graphics Film and Video Show will be presented on Sunday Night at a special session of the Meeting. For more information, contact: Teresa Larsen Tel. (619) 554-4392 The Scripps Research Institute, MB5 10666 N. Torrey Pines Rd. FAX (619) 554-6860 La Jolla, CA 92037 e-mail: larsen@scripps.edu Commercial Hardware and Software Exhibits A commercial exhibition of molecular graphics hardware and software will be organized and accessible during the conference. To obtain further information on exhibits please contact: Ed Lamoureaux P.O. Box 267929 Chicago, IL 60626 FAX: 312 743 7246