November 1997 - chemweb - imperial.ac.uk

Molecule Editor in Java
by Denis M. Bayada 18 Feb '99

18 Feb '99

Dear all, I have just finished writing a molecule editor in JAVA. If anyone is interested, it is available at : http://www.chem.leeds.ac.uk/ICAMS/people/denis/moledit.html You may freely download the Java source code and modify it. Any comments are indeed welcome. Thank you Denis --------------------------------------------------------------------- Denis M. Bayada e-mail: denis(a)mi.leeds.ac.uk ICAMS voice: (44) (0)113 233 65 95 School of Chemistry fax: (44) (0)113 233 65 63 University of Leeds http://www.chem.leeds.ac.uk/ICAMS/people/denis Leeds LS2 9JT ENGLAND ... but as I proceeded in my labour, it became every day more horrible and irksome to me. Sometimes I could not prevail on myself to enter my laboratory for several days, and at other times I toiled day and night in order to complete my work. It was, indeed, a filthy process in which I was engaged. Frankenstein (Mary Shelley) --------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Molecule of the Month
by Paul May 30 Nov '97

30 Nov '97

Hi, December's MOTM is 4-Bromo-4'-Methoxyacetophenone Azine, which is an organic ferroelectric material. Recently it has been possible to make a near-perfectly dipole-aligned crystal of this material, which makes it a candidate for the design of nonlinear optical materials. The MOTM page describing all about this fascinating molecule has been written by Rainer Glaser of the University of Missouri-Columbia, and there are 2 versions available; Chime version: http://www.missouri.edu/~chemrg/MOM_december_c.html HTML version : http://www.missouri.edu/~chemrg/MOM_december_h.html MOTM Home Page: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm --- I'm still on the lookout for more people to volunteer MOTM pages to take us into our 3rd year. The current waiting list is only about 3 months, so if you'd like to contribute a MOTM, please let me know. Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9000 x4276, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> ------------------------------------------------------------------------- chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Posterity
by Dr. Wendy A. Warr 27 Nov '97

27 Nov '97

Henry, I have just been "filtering" Chemweb (the list) for Chemweb the club. I am sorry you got no replies to your message ("net taming") about the transient nature of your list messages. Perhaps my "filter" will preserve just a little of your list content (assuming that The Alchemist is archived!) I am interested to know what the "legal" problems were that you faced when you considered recording two years' worth of the list. It *is* archived on the Web archive after all. Mind you, I myself don't use people's names (you are an exception!) when I do the filters. There has been a long discussion of your "posterity" issue (or, more exactly, archiving electronic journals) on chminf-l. Did you see the messages in October? It is also an issue that ICSTI is currently deliberating. Moreover, I have been invited to an ICSU Press Workshop (by invitation only, but nothing to do with the press) on electronic publishing in Oxford in March. Are you invited? Unfortunately I can't go - it clashes with ACS. A recent article I read suggests that end-users are much less concerned about archiving issues than librarians are. Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Call for papers - CHEMCONF on-line conference
by Hugh Cartwright 27 Nov '97

27 Nov '97

Switching students on to science ================================ CHEMCONF on-line conference September / October 1998 Call for papers and expressions of interest ------------------------------------------- In the fall of 1998 a CHEMCONF on-line conference will take place on the topic "Switching students on to science". The focus of the conference will be: "How do we develop and maintain interest in science among students?" It is a common observation that science is one of the most popular subjects with young school children. Nearly every child finds simple science experiments fascinating. By the age of 15 or 16, many, perhaps most, children have lost enthusiasm for science, or developed a positive dislike for the subject. This session will deal with a number of issues related to "turning students on" to science. Papers might deal with issues such as: ** What are we doing wrong that turns teenagers off science? ** What can we do to encourage students to pursue science careers and maintain their interest in the subject? ** What can be learnt from Science for non-scientists courses? There are many examples of flourishing Science for non-scientists courses at University. What does the success of these courses tell us about how to maintain interest at the school level? How can a University-level course restore interest in science that may have been lost at school? ** Is science inherently and unavoidably dull? If not, why don't our students appreciate its fascination? ** Are alternative teaching schemes and syllabi, such as the Salter's scheme in the UK, more successful at retaining interest in science? Can we adjust the course content or teaching style to enhance interest without diminishing the academic worth of a course? ** Is a science education essential for ALL students? If so, can we provide that with the current approaches? If not, how can the non-scientifically literate be meaningfully involved in scientific decision-making? ** Should the core element of science teaching be the use of computers rather than the physical and life sciences? ** Would teaching science largely through the World Wide Web encourage more students to develop a scientific interest? Papers may address these, or related issues. They may present research results, or may be more personal reports of what does or (does not) work at school or university level. They may be factual, or predominantly opinion-based. Papers from those in school or college environments are equally welcome. Success stories are especially welcome! If you have questions about the format of the conference or style of papers, or you would consider offering a paper for possible inclusion in this session, please contact the session chairman (address below). Important dates =============== February 1st 1998 - expressions of interest; please contact the session chairman with a tentative title for your paper. March 1st 1998 - firm title, list of authors and short abstract due. Early summer 1998 (date to be advised) - draft version of paper due. Late summer 1998 (date to be advised) - final version of paper due. September/October 1998 - on-line CHEMCONF session. Hugh Cartwright Session Chairman Dr Hugh Cartwright Physical and Theoretical Chemistry Laboratory Oxford University, England e-mail: Hugh.Cartwright(a)chemistry.oxford.ac.uk http://physchem.ox.ac.uk/~hmc Tel (UK) 1865 275 400 (reception) (UK) 1865 275 483 (direct) FAX (UK) 1865 275 410 chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Oxford Molecular Releases AMBER 5.0
by Andrew Lloyd 25 Nov '97

25 Nov '97

For immediate release Oxford Molecular Releases AMBER 5.0 Photograph available Oxford, 25 November 1997 - Oxford Molecular Group, PLC (London Stock Exchange: OMG) announces the release of AMBER 5.0, a program for simulating peptide, protein and DNA structures and their interactions. AMBER, installed at more than 300 sites worldwide, is a highly respected set of simulation tools used by many major pharmaceutical companies as part of their drug discovery process. Oxford Molecular, in addition to investing money in AMBER development, has an exclusive co-distribution agreement with the University of California San Francisco (UCSF) and provides professional distribution, maintenance and installation support. AMBER 5.0 includes many significant enhancements that expand the range of problems that can be addressed. In addition, many functions have been parallelized to speed up the calculation process. Among the new capabilities of AMBER 5.0 are: PROFEC (pictorial representation of free energy changes) can play a role in the optimization of lead compounds in drug design, by rapidly screening the free energy effects of modifying chemical groups to look for improved binding. The realism of simulations of solvated DNA and protein/DNA are improved in the new parallelized implementation of the particle-mesh Ewald routine. For the first time, stable simulations can be carried out without artificial constraints. Enzyme reaction mechanisms, which involve bond-breaking processes, and unusual cofactors or metals, can now be addressed by incorporating a quantum mechanical description of an active site. Other enhancements include new parallelized methods for determining protein and nucleic acid structures from NMR data; these methods apply to paramagnetic metallo-enzymes as well as diamagnetic systems. The use of locally enhanced sampling in dynamics simulations can determine global energy minima of solvated systems in a viable fashion. AMBER 5.0 was produced through collaborative work among leading scientists. The team responsible for the development includes the Kollman Group at UCSF, the Case Group at The Scripps Research Institute, David Pearlman at Vertex, the Merz Group at Pennsylvania State University, Tom Darden at NIEHS and David Ferguson at the University of Minnesota. Professor Kollman of UCSF is a member of Oxford Molecular's Senior Scientific Advisory Board. - ends - For further information please contact: UK US Tony Marchington, D.Phil. Suzanne Mattingly, Ph.D. Chief Executive Officer or Vice President, Global Marketing Professor David Jackson Oxford Molecular Group, Inc. Chief Operating Officer Tel: +1 408 879 6300 Oxford Molecular Group, PLC Tel: +44 1865 784600 Andrew Lloyd Andrew Lloyd & Associates Ltd Tel: +44 1273 675100 Notes to Editors About Oxford Molecular Oxford Molecular is a worldwide provider of solutions for discovery research to chemical, pharmaceutical and biotechnology companies and universities. Using the company's wide range of computer-aided molecular design (CAMD) software, advanced bioinformatics tools, cheminformatics solutions and collaborative research services, researchers can reduce both cost and time, expediting discovery across multiple disciplines. Oxford Molecular has strategic alliances with Glaxo Wellcome, Yamanouchi Pharmaceutical Co., Silicon Graphics, Inc. and Digital Equipment Corporation, among others. It is the largest supplier of CAMD software in Japan through its distributor Sony/Tektronix. In addition, Teijin Systems Technology, Ltd., distributes Oxford Molecular's bioinformatics products and Fujitsu distributes its RS3 Discovery software for the management of research information. Oxford Molecular has headquarters in Oxford, England and operations in Erlangen (Germany). US offices are in: Campbell, California; Beaverton, Oregon; Rochester, New York; Towson, Maryland; South San Francisco, California; and Madison, Wisconsin. For product information, please call: US, toll-free: 1-800-876-9994; UK: +44 1865 784600 Web site addresses: http://www.oxmol.com : http://www.oxmol.co.uk Brighton Business Centre 221 bd Raspail 95 Ditchling Road 75014 Paris Brighton BN1 4ST France England Tel: +44-1273 675100 Tel: +33-1 43 22 79 56 Fax: +44-1273 675400 Fax: +33-1 43 20 90 92 email: allo(a)ala.com OR ala-france(a)ala.com (For ALA Paris office only) OR ala(a)pavilion.co.uk (For ALA UK office only) INTERNATIONAL TECHNOLOGY MARKETS STRATEGY & COMMUNICATIONS chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Press Conference
by Dr. Wendy A. Warr 25 Nov '97

25 Nov '97

Legitimate members of The Fourth Estate might like to note that CAS is having a Press Conference in London, to coincide with the Online Meeting, on Monday December 8 at 4.30 p.m. The subject is ChemPort, "a new collaboration of scientific journal publishers on the World Wide Web". Contact odouglas(a)cas.org if you have not been invited. Wendy Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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chemistry and law -Reply
by slre＠LGC.CO.UK 24 Nov '97

24 Nov '97

>>>>>>>>>>>>>>> I need to know why it is important to for a pre-law major to take chemistry. <<<<<<<<<<<<<<< Well, depends maybe on the law. For specifics, a lot of food and environmental regulatory enforcement relies on analytical chemistry for demonstration of compliance. Similarly, all controlled drug enfocement uses chemical tests to verify the nature of the substance. Since chemistry is, like pretty well all quantitative physical sciences, damn' good but not perfect, some understanding of the limitations would be directly valuable. Lots of other activities - and consequently litigation - depend on chemistry too, so a good general understanding of chemistry can be very useful. That's especially true if you have to talk to a forensic expert. More generally, chemistry is a well-established science, and consequently forms a pretty good example of scientific development and methods - good brain training. Further, chemistry touches a range of other disciplines, including life sciences, environment, mathematics and statistics, without necessarily requiring deep knowledge of them. It also includes practical skill development in safety-critical environments. So it gives an introduction to a lot of other skills and scineces and an essence of working environment discipline. Finally, preparation and delivery of scientific reports encourage clear communication of complex issues - fundamental to good practice in law. I can probably come up with other reasons - but if you're going to study a science - and you damn' well should in this society! - chemistry is a pretty good bet. Besides, it's good fun. ------------------------------------ Steve Ellison Laboratory of the Government Chemist Queens Road, Teddington, Middlesex ENGLAND TW11 0LY Phone: [ +44 | 0 ]181-943-7325 Fax: [ +44 | 0 ]181-943-2767 chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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ISI Current Contents 1998 price Increases
by JONES＠astbo1.bo.cnr.it 24 Nov '97

24 Nov '97

Dear ChemWebbers, We have had a 63% increase (wrt 1997) in one of our Current Contents (on CD-ROM with OVID software) renewal quote for 1998 from ISI. We are told that LAST year's price was SPECIAL and that the price offered for the 1998 subscription is NORMAL. Here they are (in US Dollars): Section 1997 1998 increase Phys.Chem.Earth Sci. (1-3 Simult.User Ntwrk.Lic.) 7245 11775 (+63%) Life Sci.(singl.w/stn.Lic.) 2460 2345 (-5%) Engr.Comp.Tech.(singl.w/stn.) 1475 1760 (+19%) Agri.Biol.(singl.w/stn.) 1475 1760 (+19%) Are they "NORMAL"? I would appreciate price information from anyone (US, Europe or elsewhere) who intends (or not) to subscribe to this product in 1998 (including any special "area" agreements with ISI). Please excuse any duplication as I have posted this to several lists. Best regards to all, Derek Jones * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Dr. D. Jones ICoCEA, Area Ricerca CNR, Via Gobetti 101, I-40129 Bologna. * * Email: jones(a)astbo1.bo.cnr.it Tel. +39-51-639-8339 Facs.+39-51-639-8349 * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Conference in Cambridge, UK
by Alan Robinson 20 Nov '97

20 Nov '97

Hello, Even thought the deadline for early registration has passed, I thought I would take the opportunity to remind/inform ChemWeb suscribers of the conference that is being held at the Wellcome Trust Genome Campus near Cambridge on the uses of visualisation for the life sciences on December 10th and 11th, 1997. The URL of the conference is: http://www.ebi.ac.uk/fiv97/ Speakers from the world of chemistry include Prof. Philip Bourne from the San Diego Supercomputer Center who has worked on developing MICE (Molecular Interactive Collaborative Environment), and Prof. Jurgen Brickmann of Darmstadt University who has done much to promote the use of VRML in chemistry. Registration fees start from 125 GBP and some accommodation is available on-site from 30 GBP for B&B. On-line registration is available from the web-pages (contact Martina Munzittu - martina(a)ebi.ac.uk about reserving on-site accommodation). (Registration currently stands at 150 delegates). For any queries about registration fee discounts or poster submissions, please do contact me. This promises to be an exciting conference! Yours sincerely, Alan Robinson. ============================================================ Alan J. Robinson Tel:+44-(0)1223 494625 EMBL Outstation Fax:+44-(0)1223 494468 European Bioinformatics Institute Email: alan(a)ebi.ac.uk Wellcome Trust Genome Campus Hinxton, Cambridge, CB10 1RQ, UK http://industry.ebi.ac.uk/~alan/ ============================================================ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Frontiers in Visualisation and Human-Computer Interaction '97 "Visualising the Future of the Life Sciences" The Wellcome Trust Genome Campus, Cambridge, UK. 10th and 11th December, 1997 http://www.ebi.ac.uk/fiv97/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Conference Theme This two day conference will provide an outstanding opportunity to hear some of the world's leading speakers in the related areas of human- computer interaction and visualisation. Review talks on the current uses of visualisation in the biosciences. An arena for scientists and professionals in the biosciences and pharmacology to meet with the leading graphics and interaction experts and to develop new ideas and synergies. Hence a major Conference Theme could be expressed as "How can Visualisation be used to extract Information and Knowledge from the Data of these Sciences?" Keynote Speakers on Visualisation The two keynote speakers are: Professor Andries van Dam, Thomas J. Watson, Jr., University Professor of Technology and Education and Professor of Computer Science, Brown University, Providence, RI and Prof. Dr. Jose Luis Encarnacao, Professor Technical University of Darmstadt and Director of the Fraunhofer Institute for Computer Graphics in Darmstadt. Both speakers have been visionary pioneers in establishing the discipline of computer graphics, Van Dam being a founder of SIGGRAPH and Encarnacao being the driving force behind the founding of EUROGRAPHICS. Invited Speakers Professor Paolo Zanella, Head of the European Bioinformatics Institute and Chair in the Faculty of Sciences, Department of Informatics of the University of Geneva. Dr. Jonathan K.C. Knowles, formerly Director of Glaxo Wellcome Research Europe and now Director of Global Research of F. Hoffmann-La Roche. Dr. Detlev Kroemker, Head of the Animation and HD-Image Communication Department of the Frauenhofer Institute for Computer Graphics. Dr. Jean-Francis Balaguer, Technology Manager for 3D Graphics, artemedia online, Lausanne, Switzerland. Professor Philip E. Bourne, Senior Staff Scientist at the San Diego Supercomputer Center, an Associate Adjunct Professor in the Department of Pharmacology at the University of California San Diego, and an Adjunct Senior Scientist at the Burnham Institute. Professor Jurgen Brickmann of the Department of Physical Chemistry, Darmstadt University of Technology. Dr. Michael Berman, General Manager of Silicon Graphics Biomedical Ltd., a subsidiary of SGI based in Jerusalem, Israel. Dr. Alan Robinson, Visualisation Support for the BioStandards Initiative at the European Bioinformatics Institute. John Wise, currently Head of IT at the Imperial Cancer Research Fund, soon to be Head of Non-Clinical Development Information Management at Roche. Dr. Chris Jones, who is currently on sabbatical leave at the European Bioinformatics Institute from CERN where he has been responsible for most IT services including a virtual reality project prototyping the next major accelerator and experiments for the year 2005. Conference Programme The Conference Agenda will cover: Frontiers in 3D Human Interactions Applications of Virtual Reality Distributed Computer-Supported Collaborative Working, CSCW-VR Visualisation in the Biosciences Panel discussion on the Conference Theme of how visualisation could be used to extract knowledge from the data Live Demonstrations of the state of the art of Visualisation, including 3D stereo projection in the auditorium and high speed link to Darmstadt There will also be an opportunity for poster submissions and a trade show. Conference Location The Conference will take place in the newly completed conference facilities at the Wellcome Trust Genome Campus in the grounds of Hinxton Hall, Cambridge, UK. The campus is the site of The European Bioinformatics Institute, The Sanger Centre and the UK MRC Human Genome Mapping Project Resource Centre. The Conference Banquet will take place in the Dining Hall of King's College, Cambridge. Conference Registration The Closing Date for early registration and submission of abstracts is 10th November, 1997. Late registration will be possible from the 11th November, however the registration fee will increase by 50 GBP. Registration forms are available at the conference web site: http://www.ebi.ac.uk/fiv97/ Frontiers in Visualisation '97 is supported by the Astra Bioinformatics Centre, Digital, Roche and Silicon Graphics. Requests for further information and questions should be addressed to Chris Jones (Chris.Jones(a)cern.ch) or Alan J. Robinson (alan(a)ebi.ac.uk) chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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First internet conference on photochemistry and photobiology
by Paul Heelis 19 Nov '97

19 Nov '97

Dea all, you may be interested to know that the above virtual conference started yesterday. www.netsci-journal.com/97v3/ A few statistics, 118 papers submitted No.of authors 260 No. of countries 28 No.of authors per country Russia 47 Germany 29 USA 27 Austria 24 Italy 23 Netherlands, Spain 14 Lithuania 13 UK 11 Poland, Australia, Norway 9 France 8 Czech Republic, Hungary 5 Finland 4 Greece 3 Canada 2 Japan 2 Ukraine 1 India 1 China 1 Switzerland 1 Azerbaijan 1 Ukraine 1 chile Tajikstaan 1 Argentina 1 No.of files 3000 Total size of 23.6mb (not counting video paper = 46.3MB) Dr Paul Heelis School of Science and Technology North East Wales Institute Mold Rd Wrexham Ll11 2AW UK Tel +44 1978 293372 fax +44 1978 290008 e-mail heelisp(a)newi.ac.uk editor(a)netsci.u-net.com First internet Conference on Photochemistry and Photobiology http://www.netsci-journal.com/97v3/ Internet Journal of Science- Biological Chemistry http://www.netsci-journal.com Infochem - chemist's database http://www.infochem.co.uk chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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