From fred@org.chem.uva.nl Thu Mar 7 10:32:54 1996 Received: from org.chem.uva.nl for fred@org.chem.uva.nl by www.ccl.net (8.7.1/950822.1) id KAA06372; Thu, 7 Mar 1996 10:27:25 -0500 (EST) Received: from [145.18.130.43] (fbd016.chem.uva.nl [145.18.130.43]) by org.chem.uva.nl (8.6.12/8.6.12) with SMTP id QAA14945 for ; Thu, 7 Mar 1996 16:20:49 +0100 Date: Thu, 7 Mar 1996 16:20:49 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: fred@org.chem.uva.nl (Fred Brouwer) Subject: conference announcement MOLECULAR GRAPHICS AND MODELLING SOCIETY Conference Announcement MOLECULAR MODELLING OF CHEMICALS AND MATERIALS University of Amsterdam, The Netherlands 9th - 10th September 1996 Society's demands for affordable chemicals and materials with novel or enhanced performance characteristics continue to grow as exciting new application areas are recognised, and the requirements in existing areas become increasingly more stringent. Molecular modelling and simulation techniques have an important role to play in these developments by helping to provide a more focussed, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. This meeting will bring together theoreticians and experimentalists from a variety of relevant fields to discuss molecular modelling approaches in chemicals and materials research, and is expected to be of value to scientists in industry and academe alike. Topics covered by the meeting will include: - Catalysis and Surfaces - Fluids and Interfaces - Polymers Organising Committee : Dr. M.A. King (Shell) Chairman; Dr. E.A. Colbourn (Oxford Materials Ltd.); Dr. M.G.B. Drew (University of Reading); Dr. A.M. Brouwer (University of Amsterdam) Local Organiser; Dr. R. Peschar (University of Amsterdam) Local Organiser Speakers who have agreed to attend (so far) include: Baerends (Amsterdam), Clarke (UMIST), Gale (London), Goddard (Caltech), Roberts (Strathclyde), Van Santen (Eindhoven), Smit (Shell) Contributions are invited for consideration by the organising committee. In addition to poster presentations, there will be space for a limited number of contributed talks. Abstracts (maximum one page A4) should be submitted by 31st May 1996 to: Dr. A.M. Brouwer, Laboratory of Organic Chemistry Amsterdam Institute of Molecular Studies (AIMS) Nieuwe Achtergracht 129, 1018 WS Amsterdam, The Netherlands Fax : 31 (0)20 5255670, E-mail : mgms@chem.uva.nl A limited number of student bursaries will be available. Registration form/ Meeting details will become available at the end of March General inquiries : mgms@chem.uva.nl or the above address WWW page : Http://krop.chem.uva.nl/mgms/ From owner-chemistry@ccl.net Thu Mar 7 11:32:56 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id KAA06607; Thu, 7 Mar 1996 10:52:21 -0500 (EST) Received: from earn.cvut.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.7.1/950822.1) id KAA20094; Thu, 7 Mar 1996 10:51:42 -0500 (EST) Received: from ns.karlov.mff.cuni.cz by earn.cvut.cz (IBM VM SMTP V2R1) with TCP; Thu, 07 Mar 96 16:50:21 MET Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa28141; 7 Mar 96 16:42 MEZ Received: by silicon.karlov.mff.cuni.cz (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@ccl.net id PAA21447; Thu, 7 Mar 1996 15:10:44 -0800 Date: Thu, 7 Mar 1996 15:10:44 -0800 From: Marek Strajbl Message-Id: <199603072310.PAA21447@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: view spectrum Dear Netters, I am looking for X-windows program (freeware) for viewing spectra. What I need is just to view several spectra, possibly superimposed or windowed, and perform simple operations - scaling of spectrum, shrinking, zooming in and out, marking peaks etc. Preferably for X-windows or SGI platform. Format of data: XY ascii file or SpetraCalc format. Thanks for any advice. Regards, Marek S. ----------------------------- Marek Strajbl Institute of Physics, Charles University, Prague, CZ e-mail: strajbl@karlov.mff.cuni.cz From choic@gusun.acc.georgetown.edu Thu Mar 7 16:32:59 1996 Received: from gusun for choic@gusun.acc.georgetown.edu by www.ccl.net (8.7.1/950822.1) id PAA10085; Thu, 7 Mar 1996 15:42:03 -0500 (EST) Received: (choic@localhost) by gusun (SMI-8.6/8.6.4) id PAA13298; Thu, 7 Mar 1996 15:41:05 -0500 Date: Thu, 7 Mar 1996 15:41:04 -0500 (EST) From: Cheol Choi To: chemistry@www.ccl.net Subject: Freq. Calc. and Memory? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I'm doing frequency calculation of my large molecule with G94. The freqmem program which is part of G94 tells me about 60M Word (480 M byte of RAM) required for my job. Since we don't have that much memory on our workstation, my job was killed. Is there any way I can overcome this problem? Since I need Raman intensities, I don't like to use numerical derivative. Thanks, Cheol Ho Choi Georgetown Univ. From grechtst@pepvax.pepperdine.edu Thu Mar 7 22:14:59 1996 Received: from pepvax.pepperdine.edu for grechtst@pepvax.pepperdine.edu by www.ccl.net (8.7.1/950822.1) id VAA02075; Thu, 7 Mar 1996 21:57:11 -0500 (EST) Received: by pepvax.pepperdine.edu (5.65c/IDA-1.4.4/Pep-5.2) id AA20214 for chemistry@www.ccl.net; Thu, 7 Mar 1996 18:56:32 -0800 From: Gregory Rechtsteiner Message-Id: <199603080256.AA20214@pepvax.pepperdine.edu> Subject: rods and cones info. To: chemistry@www.ccl.net Date: Thu, 7 Mar 96 18:56:32 PST X-Mailer: ELM [version 2.3 PL11] Hello: I am sorry if this may seem a bit off topic, but I am in need on finding the following: 1. a supplier of pigments found in the rods (rhodopsin only) and cones of the eye (human). [ Red, Blue and Green sensitive pigments in cones: 11-cis retinene bound [ to various opsins (protein portions). 11-cis retinene is the chromophore [ in each and I would assume that the protein portion that the pigments [ are bound to influence the lambda max of each. It may be possible to just [ buy 11-cis retinene, but it would give us less info. 2. If anyone has studied these pigments and has computational and/or experimental spectra (UV-Vis) it would also be beneficial. Thank you very much for your time and information, gregory a rechtsteiner -- Pepperdine University Natural Science Division grechtst@pepvax.pepperdine.edu grechtst@pacificnet.net http://pacificnet.net/~grechtst From Y0H8797@ACS.TAMU.EDU Thu Mar 7 23:14:59 1996 Received: from VMS1.TAMU.EDU for Y0H8797@ACS.TAMU.EDU by www.ccl.net (8.7.1/950822.1) id WAA03003; Thu, 7 Mar 1996 22:48:49 -0500 (EST) Date: Thu, 7 Mar 1996 21:48:20 -0600 (CST) From: YONG HUANG To: CHEMISTRY@www.ccl.net Message-Id: <960307214820.21c0c449@ACS.TAMU.EDU> Subject: reference on structure-kinetics relationship Can anybody recommend some literature (books, papers) on the relationship between kinetics and molecular structure? The reason is as follows. It seems easier to make a guess of stability, acidity or basicity etc. by looking at the structure of a molecule than make a guess of how fast it would react with other molecules. In other words, the relationship between thermodynamics and structure is more straightforward than that between kinetics and structure. However, the Hammett equation, as well as other physico-organic equations, shows correlation between sigma (substituent parameter, a structural parameter) and K, where this K can be either equilibrium constant or rate constant. This implies thermodynamics goes the same way as kinetics in those series of compounds. In my mass spectrometry experiment, it seems compounds of even similar structure show different thermodynamic trend (acidity in my case) than kinetic trend.* I think the bridge between thermodynamics and kinetics is the stability of reaction intermediate or activated complex. But I'm not successful in making use of this knowledge to explain my experiments. Any help will be appreciated. Yong ________________________ *E.g., in the chart of degree of proton transfer vs. acidity, sinapic acid and caffeic acid lie on the same line while 4-OH-cinnamic acid and ferulic acid on the other line. The 2 lines may suggest 2 activation energies.