- chemweb - imperial.ac.uk

Chemical Structure Association
by Janet Ash 26 Feb '97

26 Feb '97

This message has already been sent to ChemInd list and is now further posted to several lists - apologies for duplication. INTERNET WORKSHOP In the recent Chemical Structure Association Newsletter, and on the new CSA Web site at http://www.chem-structure.org details are given about a 2-day Internet Workshop at the University of Sheffield, on 10th and 11th April. Unfortunately, the contact telephone number for Andrew Poirrette is incorrect and should be +44 (0) 114 - 222 2650. Please inform anyone you know who may be interested in attending the Workshop. The first day is a general introduction for people who are not familiar with Internet, and the second day will cover Chemistry Resources on the Internet, and writing Web pages. Anyone can attend just one, or both, days. The cost is 85 pounds per day, but there is a reduction of 10 pounds per day for CSA and RSC-CIG members and a further reduction of 10 pounds per day if you book before 1st March. We would like to invite you to visit the CSA Web site, which contains the main articles in the current Newsletter and the previous 1996 Newsletter. If you are not already a member of the CSA and are interested in joining the Association, there is a membership application form on the Web site. Please let me know if you would like to see a printed copy of the Newsletter. Janet Ash Chairman CSA ------------------------------------------- Janet Ash Herengracht 14E 1015 BK Amsterdam The Netherlands Tel/Fax: +31 20 6269610 e-mail: ash(a)euronet.nl or 100547.562(a)compuserve.com ------------------------------------------- ----- 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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Help with compounds
by John C. 25 Feb '97

25 Feb '97

Dear Chemweb members: I'm not sure if this is the right listserv for this question, but here it goes (if you know of a more appropriate listserv please let me know). I have some laboratory analytical data that shows the presence of thiobispropane and methylthiopropane in a soil sample. I can't find any information about these compounds. Does anyone know what these compounds are and what they're used for? Many thanks in advance, John ps 1,1'- thiobispropane cross references with propyl sulfide in the Merck Index but I have thiobispropane (without the 1,1'-). John W. Christensen, Jr. Environmental Project Manager/Hydrogeologist EnviroSearch International 844 South 200 East Salt Lake City, Utah 84111 USA Tel: (801) 532-1717 Fax: (801) 532-1777 Email: dogtubs(a)xmission.com All statements represent the author's opinions, and do not represent the opinions or policies of any company or institution. ----- 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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AccuModel v1.1 with ISIS/Draw Add-in, available to download for evaluation
by Willie Cui 25 Feb '97

25 Feb '97

(This message is being simultaneously posted to several lists; please forgive any duplicate messages. And please forward to any list you feel may be interested.) We have place the fully functional demo of AccuModel 1.1 for Windows 95 & NT up on our WWW site. AccuModel is the most intuitive and accurate program for the construction of 3D molecular structures, using the MM3 force field, and operating on PC and PowerMac. This new version is a significant upgrade with many added features and improvements. Among them, · AccuModel as ISIS/Draw and ISIS/base Add-in that completely eliminate the barrier between 2D and 3D chemical information. · Better and faster graphics. · Automated checking and optimization after 2D to 3D conversion. · Improve the calculation of pi-system and bond angle bending energy. · Correction of the geometry of the building fragments involving sulfur atoms. · Added warning and parameter quality report when non-MM3 parameter is used. · Added a switch function to enable the easy change of stereo chemistry You can download this fully functional program for 30 days free evaluation. http://www.microsimulations.com/download.html The user guide in the format of Microsoft Word can also be downloaded fromt the same page. The price of AccuModel: $499. Discount: 25% for Government Lab. 50% for faculty, and 80% for student. Enjoy! -- Willie Cui voice: 201-512-0486 MicroSimulations fax: 201-512-0489 478 Green Mountain Road email: info(a)microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.com ----- 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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Re: JavaScript [and Chemscape Chime]
by Tim Maffett 25 Feb '97

25 Feb '97

At 06:26 PM 2/21/97 GMT, J. Aires de Sousa wrote: >Does anybody know chemical applications of JavaScript ? >Thanks, > JavaScript can be used to create some very exciting 'applications' when used in combination with the Chemscape Chime 1.0 Netscape plugin. For some really neat examples (with tutorials) of this see Eric Martz's pages at: http://www.umass.edu/microbio/chime And you can also look at a lot of other examples off of the main Chime page at http://www.mdli.com/chemscape/chime -tim >Joao Aires de Sousa >___________________________________________________________________________ > >Departamento de Quimica, Faculdade de Ciencias e Tecnologia, Universidade >Nova de Lisboa, 2825 Monte da Caparica, Portugal >Phone: (351) 1 2954464 ext: 0908, Fax: (351) 1 2948550 >WWW: http://www.dq.fct.unl.pt/qoa/jas.html > > >----- >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) > > > ----- 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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Re: Chime and Netscape 4
by Bernard Blessington 24 Feb '97

24 Feb '97

On Sun, 23 Feb 1997 16:20:45 GMT "Rzepa, Henry" <h.rzepa(a)ic.ac.uk> wrote: > Anyone testing Netscape 4 should be aware that if the page attempts to > load Chime 1.0, > a crash will occur. On my Mac computer, this induces a system crash. > This error has been noted by MDL and reported to Netscape. > > Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; > rzepa(a)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. > 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) > I don't know if there is any connection - but - I use Netscape Navigator v 2.02 on a PC and it crashes when going to Imperial's ch.ic.ac.uk (even just the home page, accessed direct or via RSC's link) but works fine for all other URLs I use. regards. ---------------------- Dr.Bernard Blessington . Bradford University . Dept. of Pharmaceutical Chemistry. Bradford BD7 1DP, England. Tel +44 (0) 1274 384704 FAX +44 (0) 1274 305340 e mail - b.blessington(a)bradford.ac.uk ----- 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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VRML viewer/Navigator plug-in for Mac 68K
by Pablo Vitoria Garcia 24 Feb '97

24 Feb '97

Hi, I am aware of several VRML viewers for PowerPC based Mac, but I could find any for Mac 68K (with FPU). I am interested mainly in a plug-in for Netscape Navigator that allows to visualize molecules in this format, but a standalone viewer would also be fine. Thanks a lot for your help Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap(a)lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- ----- 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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Exercises in Molecular Symmetry: Vibs/MOs/Point grps
by Rzepa, Henry 23 Feb '97

23 Feb '97

As part of our "VChemlab" project, Prof Arie Aizman whilst on sabbatical leave with us has produced a set of symmetry excercises, encoded with Chime scripts, illustrating the symmetry properties of a set of simple molecules, MOs, vibrations etc. You can connect to this via http://www.ch.ic.ac.uk/vchemlab/symmetry/ Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa(a)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. 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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Chime and Netscape 4
by Rzepa, Henry 23 Feb '97

23 Feb '97

Anyone testing Netscape 4 should be aware that if the page attempts to load Chime 1.0, a crash will occur. On my Mac computer, this induces a system crash. This error has been noted by MDL and reported to Netscape. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa(a)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. 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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ESOR VI - Update
by DROSSART Claude 23 Feb '97

23 Feb '97

-- Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain CICO-Chop-Laboratoire de Photochimie 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-(0)10-472714/ fax: 32-(0)10-473009 http://www.chim.ucl.ac.be/CHIM/CICO/chop.html Notes:- This message is being sent to multiple lists; pardon me if you receive it more than once. - We attach the greatest value to Exhibit and Sponsorship opportunities. - Please help us to publicize ESOR VI by forwarding and/or posting this announcement on bulletin boards, list-servs, www sites, newsletters, society publication calendars and your own distribution lists. Thank you for your interest, help and cooperation ! ESOR-VI ------- 6th European Symposium on Organic Reactivity All details on http://www.chim.ucl.ac.be/CHIM/ESOR.html (!case sensitive) Louvain-la-Neuve 24 - 29 July 1997 _______________________________________ The Catholic University of Louvain, located in the Belgian city of Louvain la Neuve, will host the next conference entitled "European Symposium on Organic Reactivity". This will be the sixth edition of a series of successful meetings held in Paris (1987), Padova (1989), G�teborg (1991), Newcastle-upon-Tyne (1993) and Santiago de Compostela (1995). Location ________ Louvain-la-Neuve is located about 30 km south of Brussels in the french-speaking part of Belgium. The Conference site will be part of the academic facilities of the Catholic University of Louvain (U.C.L.). Scientific Programme ____________________ The meeting will be devoted to all aspects of physical organic chemistry. The conference programme will focus on three main topics : 1. Mechanisms and reactivity in organic, bioorganic and organometallic chemistry, including theoretical approaches 2. Photochemical and electron transfer activation processes 3. Molecular recognition and enzyme mechanism. The programme will include 12 plenary lectures, two parallel sessions with their own invited lectures. A limited number of oral presentations will be selected among the submitted contributions. Two separate poster sessions are planned on Friday afternoon and Monday afternoon with comfortable discussion times. The Journal of Physical Organic Chemistry will devote an issue to the publication of proceedings of the Symposium. Active participants are invited to submit their communications as short papers (4 pages in the Journal) to be included in this issue. Manuscripts (~10 pages) should be typed double-spaced; an original and three copies, each one accompanied by artwork should be supplied. They will be collected during the symposium and will be evaluated by reviewers. Plenary lectures ________________ Twelve well-known scientists hace agreed to give Plenary Lectures on the following topics : V. Balzani,University of Bologna, Italy, Supramolecular photochemistry. S.J. Benkovic,The Pennsylvania State University, USA, Perspective on biocatalysis. F. Diederich,Swiss Federal Institute of Technology, Zurich, From supramolecular chemistry to medicinal chemistry. J.B. Engberts,University of Groningen, The Netherlands, Vesicles formed from synthetic amphiphiles. Fusogenic behavior and applications as drug carrier systems. J. Fr�chet,California University - Berkeley, USA, Designing for novel macromolecular architectures:from concept to applications. B.Giese,University of Basel, Switzerland, Reactivity of DNA radicals. Y. Kishi,Harvard University, USA, Synthetic studies in the field of natural product chemistry. H. Mayr,Technische Hochschule Darmstadt, Germany, Linear free enthalpy relationship : a powerful tool for the design of organic or organometallic syntheses. R. Noyori,Nagoya University, Japan, Asymmetric hydrogenation : mechanistic aspects. M. Poliakoff,University of Nottingham, U.K., Intermediates in organometallic chemistry. P. von Rague Schleyer,University of Erlangen-N�rnberg, Germany, Organic reactivity and computational chemistry. I. Willner,The Hebrew University of Jerusalem, Israel, Electroenzymes, photoenzymes and command surfaces - Tailored assemblies for optobioelectronic devices. Invited Lectures: two parallel sessions A & B ________________ Session A C. Amatore (Ecole Normale Sup�rieure, France), Homogeneous catalysis by Palladium complexes and electrochemistry. P. Chen (E.T.H. Zurich, Switzerland), A physical organic journey from carbenes and biradicals to drug design and catalysis. J.P. Guthrie (Western Ontario University, Canada), Predicting the rates of organic reactions: a simple model using multidimensional Marcus theory. P.M. Maitlis (Sheffield University, UK), New explorations in metal catalysed reactions. A.-F. Noels (Universit� de Li�ge, Belgium), From olefin cyclopropanation to olefin metathesis through catalyst engineering. Applications to fine organic synthesis and to polymer chemistry. H.-U. Siehl (Ulm Universit�t, Germany), New results on quantum chemical and experimental NMR investigations of carbocations. S. Steenken (Max Planck Institut M�lheim, Germany), Generation of carbenium ions by protonation of photochemically produced carbenes and ylides - their reactivities with nucleophiles. O. Wennerstr�m (Chalmers Univ.Gothenburg, Sweden), Can one photon rearrange many cis double bonds ?. M. Yanez (Universidad Autonoma de Madrid, Spain), Some anomalous reactivities in the gas phase. An MO theory rationalization. Session B E. Baciocchi (Univ.Roma la Sapienza, Italy), Mechanistic aspects of oxidation reactions promoted by cytochrome P-450 and peroxydases. D.R. Boyd (Queens University Belfast, North Ireland), Asymmetric oxidation: the dioxygenase-catalysed route. N.E. Geacintov (New-York University, USA), Reactivities of mutagenic metabolites of polycyclic aromatic hydrocarbons with DNA: structural, photochemical and biological consequences. J.F. Kirsch (California University - Berkeley, USA), Genetic engineering approaches to enzyme design and mechanistic analysis. A. Marquet (Universit� Paris 6, France), In vivo formation of C-S bonds: radical chemistry under reducing-conditions. J. P�ri� (Universit� de Toulouse, France), Glycolytic enzymes: mechanistic studies and posible targets for new leads against parasitic diseases. D.N. Reinhoudt (Twente Universiteit, The Netherlands), Aspects of supramolecular chemistry. J.P. Richard (University at Buffalo, USA), Mechanistic imperatives for enzymatic catalysis of aldol condensation and aldose-ketose isomerization reactions. Social Events _____________ The social programme for Conference participants includes the following events : Thursday : Welcome drink and get-together sandwich buffet at lunchtime Thursday evening : Concert Friday evening : Belgian Cheese and Beer party at the end of the poster session Sunday afternoon : Excursion to Brussels (New Art Horta, exhib.P.Delvaux, brewery) Monday evening : Conference Dinner A Programme for accompanying participant has been arranged for the whole conference period. Have a trip into Belgium by: http://belgium.fgov.be http://W3.win-uk.net/~belganet Registration fees ( BEF Belgian francs) _________________ -before April 15, Normal 10 000, Industry 15 000, Student 5 000, Accompanying partic. 2 000 -after April 15, Normal 12 500, Industry 18 000, Student 6 000, Accompanying partic. 2 000 Acomodations ____________ Hotel reservation will be handled by LD Organisation (Mrs Lydie Differding) route de Blocry 55, 1348-Louvain la Neuve (Belgium), tel & fax: 32-(0)10.454777, Email: lydie.differding(a)skynet.be Details are on Esor Webpage. Organizing Committees _____________________ Local Organizing committee -------------------------- Chairmen :Prof. J. Fastrez and Prof. L. Ghosez (U.C.L., Louvain la Neuve) Conference Secretary :Prof. M. Devillers (U.C.L., Louvain la Neuve) Administration :Ing. C. Drossart (U.C.L., Louvain la Neuve) Members : Dr. O. B Nagy (U.C.L., Louvain la Neuve) Prof. P. De Clercq (R.U.G., Gent) Prof. F. De Schryver (K.U.L., Leuven) Prof. L. Hevesi, (F.U.N.D.P., Namur) Prof. F. Kirsch-Demesmaeker (U.L.B., Brussels) Prof. A. Laschewsky (U.C.L., Louvain la Neuve) Prof. J. Marchand-Brynaert (U.C.L., Louvain la Neuve) Prof. J.-P. Soumillion (U.C.L., Louvain la Neuve) International Advisory Committee -------------------------------- Prof. P. Ahlberg (Chairman, G�teborg, Sweden) Dr. M. Eckert-Maksic (Zagreb, Croatia) Prof. J. Engberts (Groningen, Netherlands) Dr. R. Leis (Santiago de Compostela, Spain) Dr. H. Maskill (Newcastle upon Tyne, England) Prof. R. More O'Ferrall (Dublin, Ireland) Prof. P. M�ller (Gen�ve, Switzerland) Prof. M. Page (Huddersfield, England) Prof. Z. Rappoport (Jerusalem, Israel) Prof. M.-F. Ruasse (Paris, France) Prof. G. Scorrano (Padova, Italy) Prof. U. Siehl (Ulm, Germany) Sponsorship ----------- Universit� catholique de Louvain D.S.M. Research, The Netherlands EG & G Instruments, Benelux Eurobug Computers Belgium Exxon Chemical Europe FUJI Film Belgium - Cin�bel Wavre Belgium Group Tessenderlo Chemie Belgium Institut de Recherche P.FABRE, France Interbrew Janssen Pharmaceutica Research Foundation, Belgium Procter & Gamble Sigma-Aldrich-Fluka, Belgium Thermo Separation Products Belgium (T.S.P.) Union Chimique Belge VEL Belgium For further information, please refer to the Scientific Secretariat of the Conference : Prof. M. Devillers,ESOR-VI Conference Secretary Catholic University of Louvain Laboratory of Inorganic and Analytical Chemistry 1 place Louis Pasteur, B-1348 Louvain la Neuve , Belgium Tel. : 32-10 47 28 27 Fax : 32-10 47 28 36 e-mail : devillers(a)inan.ucl.ac.be or get a moment to see our page maintained by Claude Drossart at: http://www.chim.ucl.ac.be/CHIM/ESOR.html To receive the Application Form for this Symposium, please print and fill in the following form, send it to the Conference Secretary ( or an Email with the same information). DO NOT SEND YOUR REPLY TO THE LIST ! _______________________________________________________________ Title : Prof. - Dr. - Mr. - Mrs. (circle when applicable or cross out useless mention) Name : ____________________________________________________________ First Name : ____________________________________________________________ Institution : ____________________________________________________________ Address : ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ tel:_________________ fax:_____________________ e-mail:__________________________________________ I intend to present a short contribution preferably as oral presentation preferably as a poster I have no preference between oral and poster presentation

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Response to CSIR and dialog.
by ryanmd＠mms.sbphrd.com 22 Feb '97

22 Feb '97

I hope I don't come across as wanting to do away with something that we might all want. I certainly don't want to minimize the value of collected and indexed information. I am glad of the clarifications to the roles of QCPE vs CSIR, but I am left with a concern born of the rapid advances in internet search engines. Perhaps the point borders on the philosophical, but do we really need a centralised repository for lists? I have not yet had a problem that could not be solved by searching with HOTBOT, AltaVista and DejaNews, *and* the people that respond to the CCL. It seems that distributed computing (and therefore storage, indexing and distribution) are greatly enhanced by these newish search engines. Can you expect to be covering the sort of information you are talking about *better* than the search engines? Or will I have to search through CSIR and then the search engines? I see an awful lot of sites these days wanting to be THE site for a given field. As long as the information is available to the search engines I think the issue goes away. Perhaps establishing a ready window into the data for the search engines to have access to it woud be an alternative, and much cheaper, strategy? Is the real problem that listserv archives are not available for indexing (ignoring for the moment the lack of archives you point out)? If this is a service about to be offered at no cost to anyone, including funding agencies, then I guess the whole question goes away. But, Jan has made clear that money is required to enable such an endeavor and it seems prudent to raise the questions of making best use of what is already out there. But please, I am not trying to shoot this down; I am still trying to get a clearer picture of how I would benefit from spending time there and of why funding dollars should go there at the expense of (well there is *always* something else...). __ M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals Internet: ryanmd(a)mms.sbphrd.com King of Prussia, PA ----- 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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