From jle@world.std.com Wed Dec 14 01:21:19 1994 Received: from europe.std.com for jle@world.std.com by www.ccl.net (8.6.9/930601.1506) id AAA05142; Wed, 14 Dec 1994 00:22:06 -0500 Received: from world.std.com by europe.std.com (8.6.8.1/Spike-8-1.0) id AAA18405; Wed, 14 Dec 1994 00:21:46 -0500 Received: by world.std.com (5.65c/Spike-2.0) id AA06164; Wed, 14 Dec 1994 00:21:53 -0500 Date: Wed, 14 Dec 1994 00:21:53 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199412140521.AA06164@world.std.com> To: chemistry@ccl.net Subject: AIX 4.1.1 question(s) Folks, Are there folks reading or lurking CCL that have experience with running binaries compiled under AIX 3.2.5 on machines running AIX 4.1.1? Are these folks interested in sharing notes? Please contact me at this address or at jle@wavefun.com... Joe Leonard jle@world.std.com From merete@xray.ki.ku.dk Wed Dec 14 05:21:21 1994 Received: from xray.ki.ku.dk for merete@xray.ki.ku.dk by www.ccl.net (8.6.9/930601.1506) id EAA11015; Wed, 14 Dec 1994 04:38:31 -0500 Received: by xray.ki.ku.dk (940715.SGI.405/931108.SGI.ANONFTP) for chemistry@ccl.net id AA17696; Wed, 14 Dec 94 10:38:32 +0100 From: merete@xray.ki.ku.dk (Merete Bilde) Message-Id: <9412140938.AA17696@xray.ki.ku.dk> Subject: Unsubscribe To: chemistry@ccl.net Date: Wed, 14 Dec 1994 10:38:32 +0100 (MET) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 553 Please unsubscribe: Merete Bilde, merete@xray.ki.ku.dk ***************************************************************************** Merete Bilde Department of Physical Chemistry , Universitetsparken 5, University of Copenhagen, 2100 Copenhagen Denmark. ph. +45-353-20283, fax +45-353-20299 internet: merete@xray.ki.ku.dk ***************************************************************************** From STEVENSA@CSOVAX.PORTSMOUTH.AC.UK Wed Dec 14 06:21:36 1994 Received: from sun2.nsfnet-relay.ac.uk for STEVENSA@CSOVAX.PORTSMOUTH.AC.UK by www.ccl.net (8.6.9/930601.1506) id GAA12371; Wed, 14 Dec 1994 06:04:53 -0500 Message-Id: <199412141104.GAA12371@www.ccl.net> Via: uk.ac.portsmouth.csovax; Wed, 14 Dec 1994 11:04:14 +0000 Date: Wed, 14 Dec 94 10:54 GMT From: "ADRIAN STEVENS, DEPT. OF CHEMISTRY, UNI. OF PORTSMOUTH" To: CHEMISTRY Subject: Summary of responses for QSAR question. Dear Netters, When I put a question to the next, I promised that I would post a summary of the responses that I recieved. Therefore, as promised, I have included the list below I tried to make a point of replying to everyone who responded, thanking them for the references. However, in case I missed off anyone, then I would just like to say thank you now. Adrian Stevens, University of Portsmouth. PS I hope that everyone has a very happy Xmas/Festivity/Holiday/Whatever! ------------------------------------------------------------------------ Q.S.A.R. Responses... ------------------------------------------------------------------------ From: CBS%UK.AC.NSFNET-RELAY::IT.IRBM::KOEHLER 2-DEC-1994 12:54:16.12 To: stevensa CC: Subj: QSAR Response Dear Adrian: For QSAR's of enzymes, the following would seem a particularly appropriate and recent reference: Nomizu, M.; Iwaki, T.; Yamashita, T.; Inagaki, Y.; Asano, K.; Akamatsu, M.; Fujita, T. Quantitative structure-activity relationship (QSAR) study of elastase substrates and inhibitors. Int. J. Pept. Protein. Res. 1993, 42, 216-226. Abstract: One hundred Suc-X-Y-Ala-pNA peptides: (Suc: succinyl, pNA: p-nitroanilide, X, Y: Gly, Ala, Val, Leu, Ile, Phe, Pro, alpha-aminobutyric acid, norvaline, norleucine) were synthesized and their reaction constants with porcine pancreatic elastase (Km, kcat and kcat/Km) were determined. These reaction constants were quantitatively analyzed using the Free-Wilson/Fujita- Ban method. The contribution of amino acid side chains to the reaction constants Km, kcat and kcat/Km, expressed logarithmically, was found to be additive. On the other hand, 19 elastase inhibitors of the general formula CF3CO-X-Y-Ala-pNA (X,Y: ten amino acids) were synthesized, and their inhibition constants were compared with the Michaelis constant for the corresponding substrates and analyzed using free-energy-related substituent constants. In the analysis of amino acid side chains in the Y position, the Ki value of the inhibitor was generally correlated to the Km value of the substrate, which corresponded to the inhibitor, thus confirming the validity of the equation. log(1/Ki) = 1.271 log(1/Km) + 4.831 This study may serve as a prototypical approach to unraveling structure-activity relationships of peptide substrates and inhibitors of medicinal or agricultural importance. If you are interested in 3D-QSAR and enzymes, check the following references out: (1) DePriest, S. A.; Mayer, D.; Naylor, C. B.; Marshall, G. R. 3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors: a comparison of CoMFA models based on deduced and experimentally determined active site geometries. J. Am. Chem. Soc. 1993, 115, 5372-84. (2) Motoc, I.; Sit, S. Y.; Harte, W. E.; Balasubramanian, N.; Wright, J. J. 3-Hydroxy-3-methylglutaryl-Coenzyme A Reductase: Molecular Modeling, Three-Dimensional structure-activity relationships, inhibitor design. QSAR 1991, 10, 30. (3) Sit, S. Y.; Parker, R. A.; Motoc, I.; Han, W.; Balasubramanian, N.; Catt, J. D.; Brown, P. J.; Harte, W. E.; Thompson, M. D.; Wright, J. J. Synthesis, biological profile, and quantitative structure-activity relationship of a series of novel 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitors. J. Med. Chem. 1990, 33, 2982-99. (4) Waller, C. L.; McKinney, J. D. Comparative molecular field analysis of polyhalogenated dibenzo-p-dioxins, dibenzofurans, and biphenyls. J. Med. Chem. 1992, 35, 3660-6. (5) Waller, C. L.; Marshall, G. R. Three-dimensional quantitative structure-activity relationship of angiotensin-converting enzyme and thermolysin inhibitors. II. A Comparison of CoMFA models incorporating molecular orbital fields and desolvation free energies based on active-analog and complementry-receptor-field alignment rules. J. Med. Chem. 1993, 36, 2390-2403. (6) Waller, C. L.; Oprea, T. I.; Giolitti, A.; Marshall, G. R. Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules. J. Med. Chem. 1993, 36, 4152-4160. Ciao, ------------------------------------------------------------------ | Konrad Koehler | Computational Chemistry Group | | internet: koehler@irbm.it | Department of Medicinal Chemistry | | | IRBM | | telephone: +39-6-910-93606 | Via Pontina Km. 30,600 | | fax: +39-6-910-93225 | 00040 Pomezia (Roma) | | | Italy | ------------------------------------------------------------------ -------------------------------------------------------------------------- From: CBS%UK.AC.NSFNET-RELAY::GOV.EPA.HERL.THOR::WALLER 2-DEC-1994 13:20:23.68 To: STEVENSA CC: Subj: Re: CCL:Introductory Q.S.A.R. References.? As a graduate student I found Yvonne Martin's Quantitative Drug Design (Marcel Dekker, New York) an extremely useful introductory text. ******************************************************************** *Chris L. Waller, Ph.D. PHONE 919-541-7976* *Research Chemist FAX 919-541-5394* *waller@thor.herl.epa.gov * *Pharmacokinetics Branch (MD-74) * *ETD/HERL/USEPA * *Research Triangle Park, NC 27711 * * * *Disclaimer: Mention of trade names or products does not constitute* *endorsement by the United States Environmental Protection Agency. * ******************************************************************** --------------------------------------------------------------------------- From: CBS%UK.AC.NSFNET-RELAY::EDU.CWRU.CHEM.CWGK::FERCU 2-DEC-1994 13:30:06.08 To: STEVENSA CC: Subj: QSAR Response Dear Adrian, The most recent book I know of is "QSAR: Hansch analysis and related approaches" by Hugo Kubinyi (VCH: Weinheim, 1993, 240p). It has a good review on the most used QSAR parameters. Besides the well known Hansch analysis, other models are described, such as Free Wilson, pattern recognition techniques, 3D QSAR models (CoMFA). Almost half of the book is dedicated to applications. Over 1000 references. A reduced version of this book can be found in the new edition of "Burger's Medicinal Chemistry and Drug Discovery" (Wolff, M. E., Ed., Wiley: New York, Vol.1, 5th ed., 1994). Regards, Dan Fercu Dan Fercu Computational Chemist Department of Chemistry Case Western Reserve University fercu@cwgk.chem.cwru.edu --------------------------------------------------------------------------- From: CBS%UK.AC.NSFNET-RELAY::COM.ABBOTT.RANDB::CMDA::MARTIN 2-DEC-1994 14:37:14.81 To: STEVENSA CC: Subj: Re: CCL:Introductory Q.S.A.R. References.? The classic book, now out of print but maybe available in your library, is mine: "Quantitative Drug Design", published by Marcel Dekker. There is also a nice introduction in Comprehensive Medicinal Chemistry, Vol 4, edited by Hansch, Sammes, & Taylor. Pergamon. Methods in Enzymology vol 203 edited by Langone also has several interesting chapters. Finally, there is the interesting book edited by Kubinyi "3D QSAR in Drug Design". ESCOM, 1994. Yvonne Martin Abbott Laboratories ---------------------------------------------------------------------------- From: CBS%UK.AC.NSFNET-RELAY::UK.CO.OXMOL::SCOFFIN 5-DEC-1994 08:32:30.54 To: STEVENSA CC: Subj: QSAR Response... Adrian, There are a number of good introductory level texts, depending on what you are looking for; i.e. Hansch Analysis or 3D-QSAR. For the latter I would try '3D QSAR in Drug Design'; H.Kubinyi, ESCOM, 1994. There are good books by Yvonne Martin, Reiner Franke, Han van de Waterbeemd and Mike Tute on various aspects of 2D and 3D QSAR, I can find more specific references if that will help... Good luck in your search, Rob Scoffin =========== Robert Scoffin ________________ QSAR Product Manager | ## ## ## | Oxford Molecular Ltd | ## ## ## | The Magdalen Centre | ## ## ## | Oxford Science Park | ###### | Oxford OX4 4GA | ## | Tel: (0865)784600 | ## | Fax: (0865)784601 | #### | Mobile: (0378) 210813 ---------------- -------------------------------------------------------------------------- From: CBS%UK.AC.NSFNET-RELAY::ORG.ACS::BEP96 5-DEC-1994 14:25:59.89 To: stevensa CC: Subj: QSAR Response Your message was forwarded to me by Nan Butterworth. The following book will be available later this month. Please note that volume I is designed to introduce the reader to QSAR. If you have any specific questions please do not hestitate to email me at bep96@acs.org. Barbara Pralle Acquisitions Editor TWO VOLUME SET "BOOK TITLE (Vol. 1):" Exploring QSAR "SUBTITLE:" Fundamentals and Applications in Chemistry and Biology AUTHORS(S): Corwin Hansch and Albert Leo "BOOK TITLE (Vol. 2):" Exploring QSAR "SUBTITLE:" Hydrophobic, Electronic, and Steric Constants AUTHORS(S): Corwin Hansch, Albert Leo, David Hoekman ISBN: 0-8412-2993-7 PRICE: $99.95 PUBLICATION DATE: December 1994 SIZE: 7 X 10 inches (Vol. 1) 8 1/2 X 11 inces (Vol. 2) BINDING: Clothbound (Vol. 1) Clothbound (Vol. 2) ESTIMATED PAGES: 900 AUDIENCE/LEVEL: Medicinal chemists, agrochemical chemists, toxicologists, environmental scientists, computational chemists, pharmaceutical scientists, scientists involved in computer-assisted drug discovery, bioorganic chemists, pesticide chemists and formulators, analytical chemists working with partition coefficient measurements. HIGHLIGHTS: Investigates the interaction of organic compounds with various forms of life including macromolecules, enzymes, organelles, etc. Introduces the Hammett equation and its applications. Discusses the design of bioactive compounds. Includes extensive tables of approximately 17,000 partition coefficients from octanol/water as well as a comprehensive listing of electronic and steric parameters used in the design and study of bioactive organic compounds. ----------------------------------------------------------------------------- End of list ----------------------------------------------------------------------------- From rvgloss@criba.edu.ar Wed Dec 14 08:21:23 1994 Received: from sic4.cnea.edu.ar for rvgloss@criba.edu.ar by www.ccl.net (8.6.9/930601.1506) id IAA14493; Wed, 14 Dec 1994 08:05:16 -0500 Received: from criba.edu.ar by sic4.cnea.edu.ar with smtp (Smail3.1.28.1 #7) id m0rHtNm-000414C; Wed, 14 Dec 94 10:04 Received: by criba.edu.ar (4.1/SMI-4.1) id AA07316; Wed, 14 Dec 94 10:03:26 WDT Date: Wed, 14 Dec 94 10:03:26 WDT From: rvgloss@criba.edu.ar (Daniel Glossman) Message-Id: <9412141303.AA07316@criba.edu.ar> To: chemistry@ccl.net Subject: NDP FORTRATRAN command Hi netters!! I am trying to compile a program using the NDP FORTRAN 77 compiler for a PC under MS DOS and I want to get the internal clock time. Is there anybody who can tell me how to do this? (I don't know the specific command). Thanks in advance Daniel Glossman ***************************************************************************** Dr. M. Daniel Glossman - Programa QUINOR - Facultad de Ciencias Exactas Universidad Nacional de La Plata - Casilla de Correo 962 - (1900) La Plata Republica Argentina Phone: (54) 21 - 259485 FAX: (54) 21 - 259485 E-mail: rvgloss@arcriba.edu.ar ****************************************************************************** From toukie@zui.unizh.ch Tue Dec 13 05:46:42 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id FAA23556; Tue, 13 Dec 1994 05:46:41 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA03199; Tue, 13 Dec 94 11:46:35 +0100 X-Nupop-Charset: British Date: Tue, 13 Dec 1994 11:40:05 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <42005.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: ChemArt.zip? Dear Netters, Does anyone out there know of an FTP repository for a chemical apparatus symbol programme with a name of ChemArt (or something like that)? If so, please send complete details. I have tried running an "archie" search for it, but since the past two weeks the archie server I have been using is not responding. Thanks to all responders in advance. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich, Switzerland Internet: toukie@zui.unizh.ch FAX-nr" ( ... + 1) 261'56'83 From ANWAR@vms.huji.ac.il Wed Dec 14 10:22:41 1994 Received: from VMS.HUJI.AC.IL for ANWAR@vms.huji.ac.il by www.ccl.net (8.6.9/930601.1506) id JAA16125; Wed, 14 Dec 1994 09:44:36 -0500 Received: by HUJIVMS (HUyMail-V7a); Wed, 14 Dec 94 16:44:28 +0200 Received: by HUJIVMS (HUyMail-V7a); Wed, 14 Dec 94 16:32:35 +0200 Date: Wed, 14 Dec 94 16:32 +0200 Message-id: <14120094163216@HUJIVMS> From: To: CHEMISTRY@ccl.net MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: TETRAHEDRAL INTERMEDIATES Dear netters, Does anybody have references to experimental work on stability of tatrahedral intermediates? Thanks to all in advance. Anwar Rayan E-mail: anwar@vms.huji.ac.il From jesus@canarylab.chem.nyu.edu Wed Dec 14 11:21:29 1994 Received: from axp2.acf.nyu.edu for jesus@canarylab.chem.nyu.edu by www.ccl.net (8.6.9/930601.1506) id LAA17764; Wed, 14 Dec 1994 11:15:46 -0500 Received: from canarylab.chem.nyu.edu ("port 1205"@CANARYLAB.CHEM.NYU.EDU) by ACFcluster.NYU.EDU (PMDF V4.3-13 #8043) id <01HKMQG98E1SX6X8PP@ACFcluster.NYU.EDU>; Wed, 14 Dec 1994 10:56:38 -0400 (EDT) Received: by canarylab.chem.nyu.edu (940406.SGI/931108.SGI.AUTO.ANONFTP) for @acfcluster.nyu.edu:CHEMISTRY@ccl.net id AA08033; Wed, 14 Dec 94 11:04:13 -0500 Date: Wed, 14 Dec 1994 11:04:08 -0500 (EST) From: jesus@canarylab.chem.nyu.edu (Jesus M. Castagnetto Mizuaray) Subject: Re: CCL:Coalition to Ban Dihydrogen To: CHEMISTRY@ccl.net (Computational Chemistry List) Message-id: <9412141604.AA08033@canarylab.chem.nyu.edu> Organization: New York University, Department of Chemistry MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL21] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Content-length: 694 I forgot (dim--wit me) to credit the C&EN News for the info about this WWW page that is helping us understand this insiduous contaminant :-J. Have fun with this info and I assure you some non-chemists will fall for it without even giving it an ounce of thought (some of my friends did, most enjoyed it). Greetings. Sorry this wasn't too CCL info, but I couldn't resist it was too funny. ----- Jesus M. Castagnetto Mizuaray | "Organic Chemistry: The practice Dep.of Chemistry - New York University | of transmuting vile substances 4 Washington Pl, Room 514. NY 10003 | into publications" (The Last Word- jesus@canarylab.chem.nyu.edu | The Ultimate Scientific Dictionary) From h.rzepa@ic.ac.uk Wed Dec 14 14:21:38 1994 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id NAA20574; Wed, 14 Dec 1994 13:29:36 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Wed, 14 Dec 1994 18:28:59 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA18121; Wed, 14 Dec 94 18:28:54 GMT X-Sender: rzepa@sg1.cc.ic.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 14 Dec 1994 18:28:53 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: 2nd Internet Draft on Chemical MIME types The first fraft ran from May - October and is now expired. It resulted in a number of implementations, and much discussion. To allow others to contribute, we have now prepared a 2nd draft, mounted as http://www.ch.ic.ac.uk/chemime2.html and via anonymous ftp on argon.ch.ic.ac.uk in directory pub as chemime2.txt and can be viewed by inspecting the consolidated proceedings of the chemime discussion list on http://www.ch.ic.ac.uk/hypermail/chemime/ Anyone wishing to comment should subscribe to the discussion list by sending a message to listserver@ic.ac.uk with the one line message subscribe chemime your name Please do not discuss it in this forum exclusively (ie you can if you wish send to BOTH CCL and chemime) It is anticipated that discussion of this will run for about 1 month and the proposal will then be sent to the IETF. It will then run for a further six months, after which we may wish to submit a formal standards track RFC as the final stage and also to proceed with IUPAC recognition. Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From GDURST@ELINET1.DOWELANCO.COM Wed Dec 14 17:21:31 1994 Received: from ELINET1.DOWELANCO.COM for GDURST@ELINET1.DOWELANCO.COM by www.ccl.net (8.6.9/930601.1506) id QAA24215; Wed, 14 Dec 1994 16:18:16 -0500 Date: Wed, 14 Dec 1994 16:13:50 -0500 (EST) From: "Gregory L. Durst - DowElanco R&D" To: CHEMISTRY@ccl.net CC: GDURST@ELINET1.DOWELANCO.COM Message-Id: <941214161350.10835@ELINET1.DOWELANCO.COM> Subject: summary on superdelocalization calc's Greetings Netters, As promised, a summary of responses received on calculating superdelocalizabilities follows. I have been corresponding most with Henk Verhaar, (see below) about his program that does this from MOPAC output. As you will see from the responses, several people have worked in this area and have written programs to do the calculations. Many thanks to all who responded... Perhaps some of you who have responded to this request might consider posting your programs on the CCL server. BTW - Jacques Bompart,if you are reading this, my email to you is returned with the message: Bad address -- Error -- Nameserver error: Unknown host Would you contact me again please? I want to mention a couple of references here on superdelocalizability. My intent was to calculate something similar to what is described by Fukui et. al. - K. Fukui, T. Yonezawa, C. Nagata, & Shingu, J. Chem. Phys., vol.22, (1954), 1433. - "Quantum Pharmacology", 2nd ed., by W. G. Richards, Butterworths & Co., London, 1983, pp 153-154. - "Theoretical Drug Design Methods", by R. Franke, Elsevier, NY, pp 115-117. - G. Schuurmann, Env. Tox. and Chem., vol. 9, (1990), pp 417-428. Enough said, below are the details...The original question was: >Date: Thu, 8 Dec 1994 8:17:06 -0500 (EST) >From: "Gregory L. Durst - DowElanco R&D" >Subject: CCL:Superdelocalizability calcs? > >Hello Netters, > >I am interested in calculating superdelocalizability indexes >from MOPAC output. (I have an application where these may >be useful in understanding a QSAR analysis). I was wondering if >anyone out there has written a unix shell script or SPL script to >do this. It appears this will be a *tedious* job otherwise. Searching >the CCL archives turned up 2 other requests for similar calc's this >past year, but no resopnses were recorded. Surely someone out there has >looked at this before. Thanks in advance for any help, and I'll >post a summary if there is interest. > >Regards, >Greg >+-----------------------------------------------------------------------+ >| Gregory L. Durst Computational Chemistry | >| phone: 317/337-3413 DowElanco R&D | >| email: gdurst@dowelanco.com 9330 Zionsville Rd. Bldg 306/D2 | >| Indianapolis, IN 46268 USA | >+-----------------------------------------------------------------------+ ------------------------- Next Message --------------------------------- From: ecoer@sb615.rivm.nl Dear Greg, Since I am working on a PC most of the time I cannot supply you with a ready to go unix shell script, but I do have a small program written in pascal for extracting all the eigenvectors and eigenvalues from mopac output and subsequently calculating superdelocalizabilities. If you think you can use it mail me, and i will send you the code. Otherwise keep me informed or summarize to the list, because a unix shell script would come in handy to me too! Best regards, Emiel - ecoer@rivm.nl Emiel Rorije Lab for Ecotoxicity Nat.Inst. for Public Health and Environmental Protection Bilthoven, The Netherlands. ------------------------- Next Message --------------------------------- From: Jacques Bompart hello greg, I received your interest for calculation delocalizability from mopac outputs, we had compute this type of indexes by fortran. We generated autocorrelation vectors weighted by these indexes. If you are interested by this mode of calculation, send me a mail. Regards, bompart@cbs.univ-montp2.fr jacques. ------------------------- Next Message --------------------------------- From: henk@qsar.ritox.dgk.ruu.nl FYI, I have a small C program that does just that. It compiles OK on Macintosh (Think C), Vax/VMS (VaxC) and Unix (RS6000/IBM C compiler); it looks as if there are some problems on DOS... If you're interested, just let me know! ============================================================================== | Henk Verhaar | e-mail: henk@qsar.ritox.dgk.ruu.nl | | Research Institute of Toxicology | | | Environmental Toxicology Section | phone: +31 30 535338 | | Utrecht University, the Netherlands | fax: +31 30 535077 | ============================================================================== ------------------------- Next Message --------------------------------- From: "CBAS25 ::P_BLADON ::CBAS25" Dear Gregory L. Durst I may have a possible solution for your request. I have written an extension suite of routines for MOPAC, which will calculate various derived parameters including electrophilic, nucleophilic, and radical superdelocalisabilities, atom self polarisabilities, and electrophilic and nucleophilic frontier electron densities (what a mouthful). It is available from QCPE as part of the INTERCHEM package. The package includes a modified version of MOPAC 6.0. (reference QCPE Bulletin 1994, 14, number 3 p. 47). If you are a very poor organisation (?) I could possibly let you have the modifications to MOPAC by themselves. Yours sincerely Peter Bladon ------------------------- Next Message --------------------------------- From: SMTP%"aholder@CCTR.UMKC.EDU" Greg, It doesn't seem like it would be that hard to code up in AMPAC. All of the numbers are already there, it just requires some summing. Is this type of analysis usually done on semiempirical wavefunctions or just ab initio? Do you have any actual values from other places we could compare to as we code it? I think I'll go ahead and get the reference and give it a try. Let me know. Andy =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || Internet Addr: aholder@vax1.umkc.edu Univ. of Missouri - Kansas City || Phone Number: (816) 235-2293 Spencer Chemistry, Room 315 || FAX Number: (816) 235-5502 Kansas City, Missouri 64110 || =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ------------------------- Next Message --------------------------------- From: Andy Holder Greg, I now have all of the relevant references. I think we'll go ahead and try to put this in AMPAC. Give me a week or so and I'll get back to you on the results. Do you have two or three molecules you want us to try it out on? Andy ps This is the sort of service Semichem can provide it users on a routine basis. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || Internet Addr: aholder@vax1.umkc.edu Univ. of Missouri - Kansas City || Phone Number: (816) 235-2293 Spencer Chemistry, Room 315 || FAX Number: (816) 235-5502 Kansas City, Missouri 64110 || =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ------------------------- Next Message --------------------------------- From: Jiri Czernek Dear Mr. Durst , I guess you should contact ecoer@rivm.nl. Good luck ! Cordially , czernek@chemi.muni.cz ------------------------------------------------------------------------