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Molecule of the Month - July
by Paul May 01 Jul '99

01 Jul '99

Hi, July's MOTM is Zyban (also knownh as Bupropion) which is a new drug used for treating nicotine addiction. It has been provided by Bernard Blessington of Bradford University, and was part of a student project involving a race to find as much info as possible about a pharmaceutical drug using web-based methods. It was won by Jamie Harris, who co-authored the MOTM page. Another plea for MOTMs: I'm down to my last MOTM now (ecept for emergency back ups I've written myself), so if you have any pages you think might make a good MOTM, or any student projects, please let me know. Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, 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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Five news items
by Dr. Wendy A. Warr 02 Jun '99

02 Jun '99

A few recent news items: MDL Acquires Interactive Simulations InfoChem's SPRESI Structural and Reaction Databases Now Live on ChemWeb.com BASF and Symyx Sign Collaboration New MAG Software Annotates Affymetrix Gene Expression Data... Synopsys Accord DataCartridge Module for Oracle http://www.warr.com/warrzone.htm Wendy 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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June's Molecule of the Month
by Paul May 01 Jun '99

01 Jun '99

Hi, June's Molecule of the Month is nitrous oxide (laughing gas) and is available in HTML, Chime, VRML and Chemsymphony versions from the usual URL: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm It was written by one of my students (Ewan Cameron) as part of a library project, and was good enough to make it onto the MOTM page. If any of you have any similar student projects that might be suitable, please let me know as I've only got one MOTM in reserve at the moment and need some for August onwards... Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> "When did you last see the statue of a critic or the biography of a committee?" Anonymous graffiti seen in Bristol ------------------------------------------------------------------------- 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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Molecules Editor Position at our virtual editorial center
by Shu-Kun Lin 26 May '99

26 May '99

Our virtual editorial center of the electronic journal Molecules at http://www.mdpi.org/molecules/editors.htm#center needs an Editorial Assistant. He or she will gather all the papers accepted by Regional Editors, doing necessary editorial processing, including any English corrections. We already have a chemist Dr. Gutnov efficiently and actively doing the final layout and pdf file conversion of Molecules papers. Many chemists already accepted our invitation to serve as the Regional Editors during the recent two weeks, see the http://www.mdpi.org/molecules/editors.htm#editors website. Please isit http://www.mdpi.org/molecules/ regarding this journal. This position will be paid by MDPI according to the number of papers processed. He or she can work anywhere in the world, as the position is in a virtual office. However, you must have internet connection already. The applicants must have demonstrated skill in writting English. Please contact the Dr. Esteban Pombo-Villar, Editor-in-Chief, Molecules by e-mail (esteban.pombo(a)pharma.novartis.com) preferablly attach a CV file or a link leading to your website where the CV stored. --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland http://www.mdpi.org/ E-mail lin(a)mdpi.org Tel. +41 79 322 3379, Fax +41 61 302 8918 -------------------------------------------------------- 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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JOB: WWW-based undergraduate chemistry courses
by Mark Winter 21 May '99

21 May '99

Dear colleagues Apologies for multiple posts if you get them - but possibly you may know of someone interested in this: _________________________________________________________________________ Research Associate Department of Chemistry University of Sheffield, UK Development of WWW-based undergraduate chemistry courses Applications are invited for the above post commencing in July 1999. The fellowship is funded by the University of Sheffield and is fixed term for one year. The successful candidate will work with academic staff in the Department of Chemistry to develop web-based courses using WebCT as the course management system. Objectives include the development and testing of Level 1 courses during the academic year 1999-2000. Ideally, candidates will have proven expertise in the development of good WWW-based materials, have good written skills, be able to work to deadlines, and will have a good knowledge of chemistry. Informal enquiries to Dr Mark J Winter (telephone: 0114 222 9304, email: m.winter(a)sheffield.ac.uk) Salary in the range UK Pounds 15735 - 18275 Closing date: 15 June 1999 Reference RW1723 For details of all available vacancies visit our website: http://www.shef.ac.uk/jobs/ or contact us via e-mail: jobs(a)sheffield.ac.uk or telephone 0114 222 1631 (24 hr) Please quote the reference RW1723 in all correspondence. _________________________________________________________________________ Dr Mark J Winter (Director of Studies) Department of Chemistry, The University, Sheffield S3 7HF, England tel: +44 (0)114 222 9304 fax: +44 (0)114 222 9303 e-m: mark.winter(a)sheffield.ac.uk http://www.shef.ac.uk/chemistry/staff/mjw/mark-winter.html WebElements is the periodic table on the world-wide web: http://www.shef.ac.uk/chemistry/web-elements/ The Sheffield Chemdex is a listing of chemistry sites on the world-wide web: http://www.shef.ac.uk/chemistry/chemdex/ 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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Extensive discussion of XML and Chemistry
by Rzepa, Henry 20 May '99

20 May '99

An interesting thread has developed on the CCL list regarding XML, chemistry, markup and "whether we need yet another chemistry file format". The list does not (unless I missed something ) gather discussions by thread, but you can see the 15-20 postings at http://www.ccl.net/cgi-bin/ccl/month-index.cgi?1999+05 Both sides of the argument are well, often coherently, and almost always presented with great passion. If you want to know whether XML is the "next generation for the Web" or not, you should read this discussion! By the way, one of the postings mentions that "chemistry" is surprisingly laggardly in its uptake of XML compared to other disciplines. Surprising, consider the wonderfully fine grained nature of most chemical information. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ 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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International conference
by Dr. Wendy A. Warr 18 May '99

18 May '99

The program for the International Chemical Information Conference, Annecy, France, October 25-28,is now available at http://www.infonortics.com/chemical -- 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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molecular visualization on PCs (fwd)
by Julianne M. Braun 17 May '99

17 May '99

Thought this might be of interest to this group....haven't checked it out myself yet. Julianne M. Braun, graduate student Dept of Chemistry, Wake Forest University P.O. Box 7486, Salem Hall Winston-Salem, NC 27109 (336) 758-6162 (336) 758-4656 FAX ---------- Forwarded message ---------- Date: Mon, 17 May 1999 10:16:03 -0600 From: Scott Anderson <anderson(a)chemistry.chem.utah.edu> To: surface surface <surface(a)surf.ssw.uwo.ca>, Subject: molecular visualization on PCs Dear Colleague: My group has lately been doing quantum chemistry and MD calculations to aid experimental interpretation. We needed a good visualization program, and wanted one that would run on PCs because that's what we have. Leif Laaksonen (http://laaksonen.csc.fi/gopenmol/gopenmol.html) has written a powerful (and free) program called gOpenMol that runs on Win 95/98/NT boxes, as well as Unix workstations. The program can work with about 20 common input formats (Gaussian, GAMESS, Mopac, Xmol, PDB, ....). gOpenMol does lots of things, and makes very well rendered images/animations that can be exported in a variety of formats. It uses Tcl scripts, so it is possible to automate or extend the program to suit your application. One problem has been that documentation is minimal, and to help with this, I have written a tutorial that covers the basics of gOpenMol. This can be viewed or downloaded by clicking the "Using gOpenMol" button at the bottom of my web page: http://www.chem.utah.edu/chemistry/faculty/anderson/anderson.html The tutorial demonstrates the following operations: Visualize molecular structures in all the usual formats (stick, ball and stick....) Visualize MOs, densities, spin densities, etc, in a variety of formats (contours, surface plots...) Animate vibrations from a quantum chemistry calculation, and write out animations as frames or movies. Visually manipulate subgroups of atoms (e.g. subunits in a complex) then write out geometries for further calculations (e.g. to generate guesses for transition state geometries). gOpenMol can do many other things, but this should get you started. Prof. Scott L. Anderson anderson(a)chemistry.utah.edu Chemistry Department Ph:(801)585-7289 University of Utah FAX:(801)581-8433 315 S. 1400 E. RM Dock Salt Lake City, UT 84112-0850 http://www.chem.utah.edu/chemistry/faculty/anderson/anderson.html 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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New on Warr Zone
by Dr. Wendy A. Warr 10 May '99

10 May '99

Latest headings on Warr Zone http://www.warr.com/warrzone.htm ChiroChem Discovery Services Announces Portfolio of Chiral Compounds CombiChem and Chromagen Sign Agreement CuraGen and Roche Sign Pharmacogenomics Agreement Thetagen Acquires Drug Discovery Services Chemical Hazards Communication Society E-mail Forum Green Chemistry Network New Board Appointments at Synopsys UKOLUG Moves Web Site Sandra Ward Joins TFPL 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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Periodic Table - WebElements update
by Mark Winter 06 May '99

06 May '99

Dear colleagues Aplogies if you read this more than once. Just to say that WebElements, the periodic table on the WWW, has been revamped. What you will see is a different (hopefully cleaner) interface, fewer routine graphics on pages to help access times, better graphics using "cityscape" type images. For the moment, at least, the frames interface is on hold. Over the years the directory structure has got more and more complex and further development was becoming bogged own as a result. As a result, I have reorganized the file structure totally to allow further work to proceed more quickly. Those of you who have bookmarked some internal file will have a broken bookmark. I apologise for that, but it had to be done. In the next month you will see graphs of periodic properties for individual groups, periods, and blocks. There are still interface glitches and I'm still refining the interface before enhancing the chemical content. If anyone is so inclined, I should appreciate feedback on any aspect of the package. The WebElements URL is shown in my signature Dr Mark J Winter (Director of Studies) Department of Chemistry, The University, Sheffield S3 7HF, England tel: +44 (0)114 222 9304 fax: +44 (0)114 222 9303 e-m: mark.winter(a)sheffield.ac.uk http://www.shef.ac.uk/chemistry/staff/mjw/mark-winter.html WebElements is the periodic table on the world-wide web: http://www.shef.ac.uk/chemistry/web-elements/ The Sheffield Chemdex is a listing of chemistry sites on the world-wide web: http://www.shef.ac.uk/chemistry/chemdex/ 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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