From schmitz@docadchem.com Wed Apr 3 03:20:33 1996 Received: from firewall.docadchem.com for schmitz@docadchem.com by www.ccl.net (8.7.1/950822.1) id DAA20804; Wed, 3 Apr 1996 03:03:24 -0500 (EST) Received: (from smap@localhost) by firewall.docadchem.com (8.6.9/8.6.9) id PAA16352 for ; Tue, 2 Apr 1996 15:58:04 +0100 Received: from hermes.doc(198.253.154.1) by firewall via smap (V1.3) id sma016350; Tue Apr 2 15:57:57 1996 Received: from hermes.doc (seneca.doc [198.253.154.32]) by hermes.doc (8.6.9/8.6.9) with SMTP id QAA19627 for ; Tue, 2 Apr 1996 16:58:30 +0200 Message-ID: <31614E15.72D3@docadchem.com> Date: Tue, 02 Apr 1996 16:56:05 +0100 From: Uwe Schmitz Organization: ALTENHOFF+SCHMITZ X-Mailer: Mozilla 2.0 (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: FIRST GERMAN SPARTAN KOLLOQUIUM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit FIRST GERMAN SPARTAN KOLLOQUIUM 29. April 1996, Uni Bochum (Germany) organised by Rechenzentrum of University Bochum (Germany) in association with ALTENHOFF+SCHMITZ, Silicon Graphics and Siemens Nixdorf. Dr. Warren Hehre, Wavefunction Inc. will talk about organic reactivity and method development in computational chemistry. Probably this information is only of interest for CCLers in Germany. If you live outside of Germany and are interested yet, feel free to join us at University of Bochum. All prospects are kindly invited. For more detailed information and registration please have a look at URL http://www.docadchem.com/rub1.htm See you in Bochum. Uwe -- .................................................................Dr. Uwe Schmitz Email: schmitz@docadchem.com ALTENHOFF+SCHMITZ Westfalendamm 35 Tel: +49 (231) 421575 D-44141 Dortmund FAX: +49 (231) 414963 Germany WWW: http://www.docadchem.com/ From BOTTA@unisi.it Wed Apr 3 04:20:31 1996 Received: from sivax.unisi.it for BOTTA@unisi.it by www.ccl.net (8.7.1/950822.1) id DAA22051; Wed, 3 Apr 1996 03:52:02 -0500 (EST) From: Date: Wed, 3 Apr 1996 10:51:41 +0200 (WET-DST) To: chemistry@www.ccl.net Message-Id: <960403105141.20209bb8@unisi.it> Subject: TAXOL REFERENCES Hi all, I am an Italian Ph.D. student interested in molecular modeling of taxanes ring. Could you give me any information about taxol literature concerning molecular modeling studies and/or sar-qsar (CoMFA) and/or chemistry? I will appreciate and summarize all messages. Thanks in advance, Fabrizio Fabrizio Manetti Dipartimento Farmaco Chimico Tecnologico Universita' degli Studi di Siena Siena (Italy) From lcaogto@rhea.cnusc.fr Wed Apr 3 12:20:35 1996 Received: from n32.rhea.cnusc.fr for lcaogto@rhea.cnusc.fr by www.ccl.net (8.7.1/950822.1) id LAA29656; Wed, 3 Apr 1996 11:52:56 -0500 (EST) Received: by n32.rhea.cnusc.fr (AIX 3.2/UCB 5.64/4.03) id AA17438; Wed, 3 Apr 1996 18:57:39 +0200 Date: Wed, 3 Apr 1996 18:57:39 +0200 (DFT) From: "LCAOGTO: Dr. Vladislav VASILYEV" To: chemistry@www.ccl.net Subject: CCL: Two questions to ZEOLITE WORLD Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear zeolitists, I would be very appreciate to you if you could give me some information concerning FAUJASITES (X- and Y-zeolites). I'm especially interesting in (NA, LI, K)-zeolites (preferably ANHYDROUS). 1) Could you give me some references to experimental studies on crystal structure of these zeolites (the most recent and the most "reliable" as well)? 2) Could you give me some information concerning the partial charges used in MOLECULAR MECHANICAL simulations on these types of zeolites? Thank you in advance, With best wishes, Vladislav From mariano@zeus.uncor.edu Wed Apr 3 14:20:34 1996 Received: from zeus.uncor.edu for mariano@zeus.uncor.edu by www.ccl.net (8.7.1/950822.1) id NAA00960; Wed, 3 Apr 1996 13:43:28 -0500 (EST) Received: by zeus.uncor.edu; id AA07546; Wed, 3 Apr 1996 15:46:11 -0300 Date: Wed, 3 Apr 1996 15:46:10 -0300 (EST) From: "Domingo Mariano A. Vera" To: "Computational Chemistry Mailing list (to post)" Subject: Thank you for your answers! (about iodine) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers I am very grateful to those who answered to my question regarding a problem about basis set capable to treat iodine complexes. If any body is interested in the problem of basis for iodine please contact me (to my e-mail address below); I've prepared a compilation with your answers and I can forward you in a single message. Thank you! Best regards Domingo M. A. Vera mariano@zeus.uncor.edu From itsigeln@chem.ucsd.edu Wed Apr 3 16:20:37 1996 Received: from UCSD.EDU for itsigeln@chem.ucsd.edu by www.ccl.net (8.7.1/950822.1) id PAA03474; Wed, 3 Apr 1996 15:38:22 -0500 (EST) Received: from chem.ucsd.edu [132.239.68.1] (chem.ucsd.edu [132.239.68.1]) by UCSD.EDU (8.7.4/8.6.9) with SMTP id MAA29235 for ; Wed, 3 Apr 1996 12:37:48 -0800 (PST) Received: by chem.chem.ucsd.edu (5.51) id AA03131; Wed, 3 Apr 96 12:37:56 PST Received: by chemod0-enet.ucsd.edu (951211.SGI.8.6.12.PATCH1042) id MAA16285; Wed, 3 Apr 1996 12:39:08 -0800 Date: Wed, 3 Apr 1996 12:39:08 -0800 From: itsigeln@chem.ucsd.edu (Igor Tsigelny) Message-Id: <199604032039.MAA16285@chemod0-enet.ucsd.edu> To: CHEMISTRY@www.ccl.net Subject: NMR structures I wonder if anybody know the database of NMR solved structures for small molecules. Something like Cambridge database? ------------------------------------------------ IGOR TSIGELNY Ph.D. University of California, San Diego itsigeln@ucsd.edu From chmjdr@nus.sg Wed Apr 3 23:20:38 1996 Received: from sable.nus.sg for chmjdr@nus.sg by www.ccl.net (8.7.1/950822.1) id WAA07732; Wed, 3 Apr 1996 22:25:03 -0500 (EST) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id LAA15694 for ; Thu, 4 Apr 1996 11:24:52 +0800 Received: from [137.132.36.67] ([137.132.36.67]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id LAA04143 for ; Thu, 4 Apr 1996 11:24:50 +0800 X-Sender: chmjdr@leonis.nus.sg Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Apr 1996 11:28:30 +0800 To: chemistry@www.ccl.net From: chmjdr@leonis.nus.sg (Ranford J D) Subject: program for binding/stability constants Dear All, I recently asked for information about the programs SQUAD or PSEQUAD but had no replies. Does anyone have, or know where we can get, executable files (PC, Mac etc.) for these programs or any related ones to determine binding and stability constants (preferably using spectrophometry). I will summarize replies. Thank you, John ********************************* John Ranford Department of Chemistry National University of Singapore Kent Ridge Crescent Singapore 119260 FAX 7791691 E-mail chmjdr@nus.sg *********************************