February 1998 - chemweb - imperial.ac.uk

http://www.w3.org/XML
by Rzepa, Henry 11 Feb '98

11 Feb '98

A major milestone is the publication of a Recommendation by the W3C of the XML specifications; http://www.w3.org/XML This COULD have a major impact as a chemical content carrier, far greater than HTML has had, since it allows such precisely specified forms. I think this is of enormous importance, much more so potentially than HTML/WQeb was. Peter Murray-Rust has given a talk on CML (an implementation of XML) at http://www.vsms.nottingham.ac.uk/vsms/talks/chemwebvei/001.html and http://chemweb.vei.co.uk/ (where the live discussion is also archived) A CD-ROM of Peter's stuff will be prepared soon and distributed to anyone who requests a copy. I might also note that components of an earlier version of this software was included in the ECTOC-3 CD ROM. This CD should be found in the latest issue of the RSC publication Dalton Transactions. 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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Postdoc position in ab initio/classical MD
by Paolo Carloni 10 Feb '98

10 Feb '98

POSTDOCTORIAL POSITION ON AB INITIO (CAR-PARRINELLO) AND CLASSICAL MOLECULAR DYNAMICS SIMULATIONS. A postdoctoral research position is available in at the International Centre for Genetic Engineering and Biotechnology of Trieste (Italy) (http://www.icgeb.trieste.it/) starting from Summer 1998 or later. The research is on first principles and classical molecular dynamics simulations of the interaction between RNA/DNA and the Arg/Gly rich domain of helicase. This topic is currently investigated experimentally in the lab. The work will be done in close collaboration with the SISSA-Condensed Matter Theory Sector (http://www.sissa.it) If interested, please send me as soon as possible your CV and the names of two referees (preferably by email). Dr. Paolo Carloni Condensed Matter Theory Sector SISSA/ISAS International School for Advanced Studies via Beirut 4 34014 Trieste Italy Phone: +39-40-3787407 Fax:+39-40-3787507 email carloni(a)sissa.it 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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old natural products
by Shu-Kun Lin 10 Feb '98

10 Feb '98

I would like to comment on Rzepa's following smart ideas: >...during >the 1920s, Imperial College Chemistry was very well known for >its natural product chemistry, and at one time we had a library of >perhaps 1000 compounds isolated from nature. The folk lore was >that the organisms which had originally produced these species >by metabolism had long since mutated, and that these samples were >now unique (ie no organism now known produced them any more). This idead can become a very interesting research project! Many researches can be carried out on old samples! Shu-Kun Lin --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland MDPI http://www.mdpi.org/ Molecules: http://www.mdpi.org/molecules/ e-mails: Lin(a)ubaclu.unibas.ch 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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Chemical Heritage
by Shu-Kun Lin 10 Feb '98

10 Feb '98

Rzepa's message regarding chemical heritage is of great interesting. I have opportunity to encounter many very old chemical samples. Two years ago, the Nobelist J.-M. Lehn's laboratory at the France College in Paris had many chemical samples for our organization. We only removed organic samples. I remember there are many pure element samples, one of them is sodium in a sealed glass tube. It must be over 150 years old. Shu-Kun Lin --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland MDPI http://www.mdpi.org/ Molecules: http://www.mdpi.org/molecules/ e-mails: Lin(a)ubaclu.unibas.ch 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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Elemental Heritage
by Rzepa, Henry 09 Feb '98

09 Feb '98

A letter from the Chemical Heritage foundation in the USA triggered this one off (http://www.chemheritage.org/ ) I remembered some ancient chemical samples lying (largely neglected) in our archives. I took a few minutes out today to photograph them (not very well, with a digital camera); the results are here http://www.ch.ic.ac.uk/heritage/ One of them is a sample of the original isolated elemental bromine, apparently dating from 1826. We also have samples of SCl2, AsCl3, elemental Si, and CCl4, but they have no date, and may or may not be originals. It occured to me to ask how much more chemical heritage people have put on the web? For example, of the 109 of so elements characterised, how many samples of the original actually exist? I would put the number at 20 at most, and perhaps a lot less. There are probably a few in the Royal Institution of Great Britain (K, Na, etc), perhaps the Noble gases (?), and some of the lanthanides and actinides in Sweden? Does anyone know more? 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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Weblink of other electronic conference at our ECSOC-2 site
by Shu-Kun Lin 09 Feb '98

09 Feb '98

Dear colleague: The conference chairman of ECSOC-2 (http://www.mdpi.org/ecsoc-2.htm) Dr. Pombo decided to make website links at our website to any chemistry electronic conference. Please forward such website addresses to me if you know any. We have already made a link to Rzepa's echet98 (http://www.ch.ic.ac.uk/ectoc/echet98/) Shu-Kun Lin Secretary, ECSOC-2 --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland MDPI http://www.mdpi.org/ Molecules: http://www.mdpi.org/molecules/ e-mails: Lin(a)ubaclu.unibas.ch 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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Re: define axis for chime
by Adam Hodgkin 09 Feb '98

09 Feb '98

At 13:20 09/02/98 +0000, you wrote: >I have been preparing a series of structures for display on the internet >using Chime. However, I have not managed to find a way of alligning a particular >pair of atoms in a molecule with the X,Y, or Z axis so that the molecule is displayed >in the orientation I desire. > >Does anyone know a way of achieving this using Chime, Rasmol, Hyperchem, or any other >PC based software? > >---------------------- >Dr. Mike North >senior lecturer in organic chemistry > >Email address m.north(a)bangor.ac.uk >Tel / Fax 01248 382391 >home page: http://www.bangor.ac.uk/ch/mn/mnhome.htm > Mike Take a look at ChemSymphony, Cherwell Scientific's suite of Java applets for Chemistry. There is an example (on our site and also available from the Bristol Molecule of the Month page) where my colleague Peter Tebbutt's discussion of Sulfanilimide does exactly this. Peter has placed some of the most impressive functionality in his detailed discussion (ie page 2). So if you have a Java-enabled browser look at: http://www.cherwell.com/chemsymphony/sulfanil2.html This allows you to set your default parameters and also allows whoever comes to your site to experiment with alternative settings and try some measurements. Best wishes Adam --- --- Adam Hodgkin | e-mail: adam(a)cherwell.com Chairman | Phone: +44 (0)1865 784810 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | URL: http://www.cherwell.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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define axis for chime
by mike north 09 Feb '98

09 Feb '98

I have been preparing a series of structures for display on the internet using Chime. However, I have not managed to find a way of alligning a particular pair of atoms in a molecule with the X,Y, or Z axis so that the molecule is displayed in the orientation I desire. Does anyone know a way of achieving this using Chime, Rasmol, Hyperchem, or any other PC based software? ---------------------- Dr. Mike North senior lecturer in organic chemistry Email address m.north(a)bangor.ac.uk Tel / Fax 01248 382391 home page: http://www.bangor.ac.uk/ch/mn/mnhome.htm Department of Chemistry University of Wales Bangor Gwynedd LL57 2UW 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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Wendy Warr & Associates site changed
by Dr. Wendy A. Warr 08 Feb '98

08 Feb '98

Phil has just made radical changes to my home page and we hope that it makes it easier to find your way around the site. We have also put in better links to my Warr Zone and Filternet pages on The Alchemist. Warr Zone is updated roughly weekly and Filternet monthly. Many thanks to those of you who sent us meeting announcements recently. We have not done a meetings update since January 19 but we will be doing one soon. In future, event organizers might like to take advantage of the entry form http://www.warr.com/form.html we have supplied at the top of the meetings listing. Apologies for duplicate postings of this message. 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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http://webbook.nist.gov/
by Rzepa, Henry 06 Feb '98

06 Feb '98

Any comments on http://webbook.nist.gov/ ? It has a reasonably large and interesting collection of thermodynamic and spectroscopic information. Are people aware of similar collections of eg spectral data? 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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