- chemweb - imperial.ac.uk

The colours of (almost) all the rainbow
by Rzepa, Henry 30 Sep '04

30 Sep '04

In case you have missed it, its important we all nowadays know what colour our favourite publisher is. Find out at http://www.mulita.indiana.edu/Librarians/colorcoding.html. Its important because the trend towards self (or institutional) archiving is growing apace, and the type of archive is characterised by its colour. Thus good = Gold. not bad = Green, pale green etc. Typical is eg http://www.dspace.cam.ac.uk/handle/1810/740 being the Dspace archive at Cambridge. Out of interest, is there anyone on this list who has or itends to archive their own work in chemistry? -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs(a)mac.com (iChat) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax).

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Chemistry on Mobile phones etc?
by Rzepa, Henry 25 Sep '04

25 Sep '04

I am seeking information on any uses of eg student mobile phones, music players etc for carrying useful course information etc. At its simplest would be a system for enabling students to download course calendars into eg a phone, at its slightly more elaborate one might envisage eg G3 generation phones being used to acquire more elaborate and perhaps specifically chemical information (for example miniSVG is a vector format designed for phones, which could perhaps be used to store chemical diagrams?) Some turnkey software systems are already available; for example iSync from Apple can synchronise eg calenders on some models of phone. As I am told however, the plethora of various standards or non standards on phones has defeated much work in this area, and phones are evolving so rapidly that tracking the changes is very difficult. So if anyone knows of interesting or even successful use of such devices in a chemical environment, I would be glad to hear. -- Henry Rzepa. Imperial College, Chemistry Dept. +44 0778 626 8220 +44 020 7594 5804 (Fax)

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teaching organic spectroscopy/qualitative analysis software
by Adrian Blackman 22 Sep '04

22 Sep '04

Announcing the release of WinTorg version 4.00. WinTorg is a Windows simulation program that shows university and college students how to use spectroscopy to identify organic compounds. Spectroscopy is emphasized (pmr, cmr, ir, ms, uv) and the unknowns can be identified by spectroscopy and/or chemical tests and/or derivatives. Extensive context-sensitive help is available and the program can be customised. For more information and to download a free shareware version with 3 unknowns go to: http://www.chem.utas.edu.au/staff/blackman/shareware/torganal.htm ________________________________________________________ Dr Adrian Blackman Phone: (03) 6226 2183 Int'l 61 3 6226 2183 School of Chemistry Fax: (03) 6226 2858 Int'l 61 3 6226 2858 University of Tasmania Private Bag 75 Hobart Tasmania 7001 Australia Email: Adrian.Blackman(a)utas.edu.au WWW: http://www.chem.utas.edu.au/staff/blackman/ajb.htm ________________________________________________________

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ADMET 2 Conference
by Wendy Warr 21 Sep '04

21 Sep '04

(Posted on behalf of Steve Heller) ADMET 2 Conference February 9-11, 2005 Town & Country Hotel San Diego, CA www.scherago.com/admet Co-Organizers: Steve Heller, NIST, USA (srheller(a)nist.gov) Tony Hopfinger, University of Illinois at Chicago, USA (hopfingr(a)uic.edu) Organizing Committee: Susan Bassett, Bioreason, USA ; Rob DeWitte, Canada; Kevin Geiss, USA; Kevin Geiss, USA; Osman Guner, USA; Peter Gund, IBM, USA; Philip Judson, UK; Daniel A Kleier, USA; D.J. Livingstone, UK ; Edward Matthews, USA; Donna Morrall, USA; Daniel Norris, USA; Ann M Richard, USA; Patrick Sinko, Rutgers, USA; Sung-Sau So , USA; Ikumi Tamai, Japan; Gil Veith, USA; David A. Winkler, Australia; Chihae Yang, USA Session Topics: Computational Approaches Experimental Approaches Physical Experimental Approaches - Biochemical Data and Databases Other Sessions, Technical Workshops and Exhibitors: (as of September 2004) There will also be scientific workshops on the NIH Roadmap/ADME/Tox Grant Program, Tox-ML , and Data Analysis Workshops/Exhibitors: ACDLabs, Bio-Rad, Prous Science Meeting Focus: ADMET 2 will again be an international meeting bringing together leaders in the computational and experimental areas of ADMET. The meeting will consist of invited lectures, poster talks, and technical vendor application workshop presentations. The lectures will focus on theory and application of both computational and experimental ADMET approaches. In addition, some lectures will be web-casted using the Prous MAVS technology. Speakers: Jurgen Bajorath, (Albany Molecular); Kim Brouwer, (University of North Carolina); Matt Clark (Locus); Mark Cronin, (Liverpool John Moores University); Peter Dandliker (Abbott Labs); Gavin Dollinger (Chiron); Barnard Faller, (Novartis); Bert A. 't Hart (Biomedical Primate Research Centre); Gilles Klopman (Case-Western); Bo Michniak, (University of Medicine and Dentistry of New Jersey); Tudor Opera (University of New Mexico), Christian Schobert (Dow); Patrick Sinko (Rutgers); Sam Yalkowsky (University of Arizona); Student Travel Grants are available See web site for details Website: www.scherago.com/admet Email: admet(a)scherago.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

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molecule of the Month - September
by Paul May 31 Aug '04

31 Aug '04

Hi, Septemebr's Molecule of the Month is 'ubiquitin', which is an important protein that is found in the cells of plants and animals, including humans. Its main role is to label for degradation unwanted proteins in the body, such as those which have been damaged by use or which are too old. This MOTM has been written by Lukasz and Mariusz Jaremko from Wroclaw University in Poland, and is the first Polish MOTM. 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> Mobile: 07811371539 Home URL: <http://www.chm.bris.ac.uk/staff/pwm.htm> Molecule of the Month: <http://www.chm.bris.ac.uk/motm/motm.htm> "Ah, a chemist, eh? Do we get to blow something up, then?" League of Extraordinary Gentlemen ------------------------------------------------------------------------------

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Re: New mailinglist: ChemistrySoftware
by Michael Engel 26 Aug '04

26 Aug '04

what kind of thinking is this ? I have to wonder. E.L. Willighagen wrote: >This is possible an interesting list... > >Is there someone else who could possibly set up such a list > > however, I do not like very much Yahoo with all its spam, cookies and other things I don't like... Have you ever checked by yourself if you were spammed by Yahoo ? Setup an email address for yahoo which you only use for receiving mail from yahoogroups. If you get spam with that address you can say Yahoo spammed you. But do not use it for sending, otherwise your address is on other people's computer and every virus can get this address and distribute it everywhere. There are so easy solutions to the cookies problem: cookie culler with firefox, e.g.

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New mailinglist: ChemistrySoftware
by Michael Engel 25 Aug '04

25 Aug '04

Hello, I have started a new mailinglist http://groups.yahoo.com/group/ChemistrySoftware/ available also as RSS http://groups.yahoo.com/group/ChemistrySoftware/rss This group should serve: to inform about new and old software for chemistry purposes (and related information: journal articles, books, etc), to get and to give advice on problems with software, to get information on ways how to solve a problem, e.g., how can I monitor a special chemical property in real-time or can I calculate such and such property. Any OS (Unix, Linux, Windows, Macintosh, etc.) is welcome ! With my best regards Michael Engel

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(Chemical) Metadata, browsers and Science
by Rzepa, Henry 18 Aug '04

18 Aug '04

One of the intriguing aspects of the (chemical) Internet is its interaction with the computer (operating systems) used to access it. I have long considered this coupling to be far weaker than it should be. So it was with interest that I noted some announcements by Apple Computer and their forthcoming next version OS (which also presages the Windows "Longhorn"). The two aspects that caught my eye are at http://www.apple.com/macosx/tiger/searchtechnology.html which is a) adding rich metadata to the basic file system to make finding files easier and b) coupling RSS into its browser (and hence possibly the underlying OS itself). The thought struck me that this has the potential for solving one problem which seems to have struck like a pernicious virus these last few years, and which I have noted on this forum previously, namely a profusion of "shrink wrapped" scientific content in the form of PDF (Acrobat) files increasingly littering our computers, about which the only thing we know for certain is the often inscrutable file name (we dont even really know if any given file contains "chemistry"). The theory is that e.g. RSS would deliver the metadata, including bibliographic information (using eg PRISM-RSS), chemical information (CMLRSS), Math information (MathML-RSS) etc, and that any "shrink wrapped" PDF file would be associated with this information by the OS. Thereafter, a "search" on one's computer would immediately reveal this associated information, and one could then find eg "all Acrobat files authored by A on chemical topic B written in 2004 and containing a chemcal substructure C. Well, that is a bit off, but it would mean that one's computer could finally become a proper scientific instrument, rather than a depository of confusion as it often is nowadays. A pipe dream perhaps! If anyone else has any other ideas on how to couple science with the instrument almost invariably now used to retrieve it, do let this forum know. -- Henry Rzepa. Imperial College, Chemistry Dept. +44 0778 626 8220 +44 020 7594 5804 (Fax)

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An interesting Journal issue on Future Visions of Common-Use Hypertext
by Rzepa, Henry 19 Jul '04

19 Jul '04

Although there is little overt chemistry here, the (free) issue of JODI has some interesting (and occasionally impenetrable) visions of how Hypertext will/should evolve ======================== Future Visions of Common-Use Hypertext >From the special issue editorial: "This special issue arises out of a panel held during the ACM Hypertext '03 conference. Panellists were invited to sell their vision as 'the next big thing' in hypertext, either to supplement, augment or supplant 'modern day' systems, which, let's face it, is the Web, and to consider new ways to embed their research in contexts and situations that are accessible to the majority". http://jodi.ecs.soton.ac.uk/Articles/v05/i01/editorial The issue includes the following papers: P. Brown, H. Brown (February 2004) Integrating Reading and Writing of Documents http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Brown/ J. Catanio, N. Nnadi, L. Zhang, M. Bieber, R. Galnares (April 2004) Ubiquitous Metainformation and the WYWWYWI Principle http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Catanio/ P. De Bra, L. Aroyo, V. Chepegin (May 2004) The Next Big Thing: Adaptive Web-Based Systems http://jodi.ecs.soton.ac.uk/Articles/v05/i01/DeBra/ A. Di Iorio, F. Vitali (May 2004) Writing the Web http://jodi.ecs.soton.ac.uk/Articles/v05/i01/DiIorio/ K. Edmonds, J. Blustein, D. Turnbull (May 2004) A Personal Information and Knowledge Infrastructure Integrator http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Edmonds/ S. Harper, C. Goble, S. Pettitt (April 2004) proXimity: Walking the Link http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Harper/ R. Mayans (May 2004) The Future of Mathematical Text: A Proposal for a New Internet Hypertext for Mathematics http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Mayans/ A. Moore, T. Brailsford (May 2004) Unified Hyperstructures for Bioinformatics: Escaping the Application Prison http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Moore/ P. Murray-Rust, H. Rzepa (March 2004) The Next Big Thing: From Hypermedia to Datuments http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Murray-Rust/ T. Nelson (July 2004) A Cosmology for a Different Computer Universe: Data Model, Mechanisms, Virtual Machine and Visualization Infrastructure http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Nelson/ H. Obendorf (April 2004) The Indirect Authoring Paradigm - Bringing Hypertext into the Web http://jodi.ecs.soton.ac.uk/Articles/v05/i01/Obendorf/ m. schraefel, L. Carr, D. De Roure, W. Hall (July 2004) You've Got Hypertext http://jodi.ecs.soton.ac.uk/Articles/v05/i01/schraefel/ -- The Journal of Digital Information is an electronic journal published only via the Web. JoDI is currently free to users thanks to support from the British Computer Society and Oxford University Press http://jodi.ecs.soton.ac.uk/ -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax).

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Molecule of the Month - July
by Paul May 01 Jul '04

01 Jul '04

Hi, July's Molecule of the Month is atenolol, which is a beta-blocker used for treating high blood pressure and angina. It has been written by Ravi Bhandari who is an undergrad student at Imperial College London. http://www.chm.bris.ac.uk/motm/motm.htm#july2004 [You might like to know that the URL for the main Molecule of the Month Page has now changed to: http://www.chm.bris.ac.uk/motm/motm.htm although the old links will still work, and going to the old page will simply redirect the browser automaticaly to the new URL.] 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> Mobile: 07811371539 Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.chm.bris.ac.uk/motm/motm.htm> "Ah, a chemist, eh? Do we get to blow something up, then?" League of Extraordinary Gentlemen ------------------------------------------------------------------------------

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