From j.brodholt@ucl.ac.uk Tue Jun 6 05:17:24 1995 Received: from mail-d.bcc.ac.uk for j.brodholt@ucl.ac.uk by www.ccl.net (8.6.10/930601.1506) id FAA24110; Tue, 6 Jun 1995 05:05:56 -0400 Received: from slamdunk.geol.ucl.ac.uk by mail-d.bcc.ac.uk with SMTP (PP); Tue, 6 Jun 1995 10:04:57 +0100 Received: by slamdunk.geol.ucl.ac.uk (931110.SGI/930416.SGI.AUTO) for @mail-smtp.bcc.ac.uk:chemistry@ccl.net id AA02322; Tue, 6 Jun 95 10:08:17 +0100 From: "Dr. John Brodholt" Message-Id: <9506061008.ZM2320@slamdunk.geol.ucl.ac.uk> Date: Tue, 6 Jun 1995 10:08:15 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Band gaps Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear All - What are the best methods, if any, for obtaining band gaps in insulators? Specifically I'm interested in magnesium iron silicates. Any recent references would be gratefully received too. I'll summarize the replies. Thanks John Brodholt -- John Brodholt Tel : +44 (0)171 387-7050 x2361 Dept. of Geological Sciences Fax : +44 (0)171 387-1612 University College London Email : j.brodholt@ucl.ac.uk Gower Street London WC1E 6BT From noy@tci002.uibk.ac.at Tue Jun 6 06:47:25 1995 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.10/930601.1506) id GAA24836; Tue, 6 Jun 1995 06:44:47 -0400 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA10946 (5.65c/IDA-1.4.4 for ); Tue, 6 Jun 1995 12:44:36 +0200 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA24552; Tue, 6 Jun 1995 12:44:34 +0200 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9506061044.AA24552@tci002.uibk.ac.at> Subject: coordinates of Phenol To: chemistry@ccl.net Date: Tue, 6 Jun 1995 12:44:33 +0200 (DFT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 696 Dear CCL readers, My colleague is going to start a work on Phenol and he needs the coordinates (experiments from x-ray, neutron etc.). I would appreciate if somebody who has it in hand please send it (Z-matrix or XYZ) to me with references if available. Thank you very much in advance for any kind helps. take care, Teerakiat ---------------------------------------------------------------------------- Teerakiat Kerdcharoen E-mail: noy@tci2.uibk.ac.at (University of Innsbruck) noy@atc.atccu.chula.ac.th (Bangkok) (Permanent E-mail address) Homepage http://www-c724.uibk.ac.at/noy/ ----------------------------------------------------------------------------- From wurtz@porto.u-strasbg.fr Tue Jun 6 10:02:35 1995 Received: from isis.u-strasbg.fr for wurtz@porto.u-strasbg.fr by www.ccl.net (8.6.10/930601.1506) id JAA28058; Tue, 6 Jun 1995 09:51:37 -0400 Received: from porto.u-strasbg.fr (porto.u-strasbg.fr [130.79.79.204]) by isis.u-strasbg.fr (8.6.9/8.6.9) with ESMTP id PAA27275 for <@isis.u-strasbg.fr:chemistry@ccl.net>; Tue, 6 Jun 1995 15:48:58 +0200 Received: by porto.u-strasbg.fr (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA20139; Tue, 6 Jun 1995 15:52:34 +0200 From: "WURTZ Jean-Marie" Message-Id: <9506061552.ZM20137@porto.u-strasbg.fr> Date: Tue, 6 Jun 1995 15:52:31 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: docking Cc: wurtz@porto.u-strasbg.fr Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, I would like to contact the authors of the following packages : - SPROUT (A. Peter Johnson, School of chemistry Leeds) - LEGEND, LORE (Akiko ITAI, faculty of pharmarcy, Uni. Tokyo) If you know their email address, please send me an email. Thanks. -- WURTZ Jean-Marie ________________________________________________________________________ IGBMC E-mail : wurtz@igbmc.u-strasbg.fr Laboratoire de Biologie Structurale Phone : 88 65 35 29 Parc d'Innovation Fax : 88 65 32 01 1, rue Laurent Fries, BP 163 67404 ILLKIRCK, CU STRASBOURG France ________________________________________________________________________ From CAVALLO@CHEMNA.DICHI.UNINA.IT Tue Jun 6 11:47:35 1995 Received: from CHEMNA.DICHI.UNINA.IT for CAVALLO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.6.10/930601.1506) id LAA01853; Tue, 6 Jun 1995 11:35:39 -0400 From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V4.3-10 #3559) id <01HRE5Q49YDC00014F@CHEMNA.DICHI.UNINA.IT>; Tue, 06 Jun 1995 17:36:05 +0100 (CET) Date: Tue, 06 Jun 1995 17:36:05 +0100 (CET) Subject: CHARMM Force Field To: chemistry@ccl.net Message-id: <01HRE735F1QQ00014F@CHEMNA.DICHI.UNINA.IT> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Surfers, I would like to receive the Non-Bonded Molecular Mechanics params of the Force_Field CHARMM, by Karplus et al, J. Comput. Chem. 1983, 4, 187. In our library we have the J.C.C. since 1985... Could somebody help me ? Thanx Dr. Luigi Cavallo Department Of Chemistry University Of Naples Naples Italy EMail cavallo@chemna.dichi.unina.it From jochen+@pitt.edu Tue Jun 6 12:02:32 1995 Received: from post-ofc02.srv.cis.pitt.edu for jochen+@pitt.edu by www.ccl.net (8.6.10/930601.1506) id LAA02523; Tue, 6 Jun 1995 11:58:03 -0400 Received: from unixs1.cis.pitt.edu (jochen@unixs1.cis.pitt.edu [136.142.185.20]) by post-ofc02.srv.cis.pitt.edu with SMTP (8.6.10/cispo-2.0) ID for ; Tue, 6 Jun 1995 11:56:30 -0400 Date: Tue, 6 Jun 1995 11:56:30 -0400 (EDT) From: Jochen Kupper Subject: 1-, 3- and 5-Methyl-indole - any structural data To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anybody know about about structural data of 1-, 3- or 5-Methylindole from ab initio calculations or other sources? (Will make a summary) Regards, Jochen This world is your home - care about it ! Jochen Kuepper University of Pittsburgh (412) 624-8638 Department of Chemistry (412) 624-8665 603 Chevron Science Center jochen+@pitt.edu Pittsburgh, PA 15260 Please send X-mas greetings to kuepperj@uni-duesseldorf.de ! Nothing funny about this - it`s the truth ! From cletner@remcure.bmb.wright.edu Tue Jun 6 12:32:48 1995 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.10/930601.1506) id MAA03101; Tue, 6 Jun 1995 12:22:36 -0400 Received: by remcure.bmb.wright.edu (931110.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA19697; Tue, 6 Jun 95 12:15:56 -0700 Date: Tue, 6 Jun 1995 12:02:38 -0700 (PDT) From: Charles Letner Subject: CHARMM Charges To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello net-chemist, I have an application that uses the charges from the CHARMM(19) force field. However, I am not a CHARMM user. Does anyone have a list of the CHARMM atom types and charges that they would be willing to make available to me. Your help would be sincerely appreciated. Regards, Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu From J.E.Upham@reading.ac.uk Tue Jun 6 13:17:43 1995 Received: from sums1.rdg.ac.uk for J.E.Upham@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id NAA04492; Tue, 6 Jun 1995 13:15:19 -0400 Received: from scsscsc1.rdg.ac.uk by sums1.rdg.ac.uk with SMTP - Local (PP); Tue, 6 Jun 1995 18:14:29 +0100 Received: by scsscsc1.rdg.ac.uk (8.6.12/8.6.12) id SAA10105; Tue, 6 Jun 1995 18:14:25 +0100 Date: Tue, 6 Jun 1995 18:14:24 +0100 (BST) From: John Upham To: WURTZ Jean-Marie cc: chemistry@ccl.net, wurtz@porto.u-strasbg.fr Subject: Re: CCL:docking In-Reply-To: <9506061552.ZM20137@porto.u-strasbg.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 6 Jun 1995, WURTZ Jean-Marie wrote: > Dear Netters, > > > I would like to contact the authors of the following packages : > - SPROUT (A. Peter Johnson, School of chemistry Leeds) Try http://chem.leeds.ac.uk/People/Johnson.html best wishes, john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham@reading.ac.uk (Internet), scsupham@reading (JANET), WWW URL: http://www.chem.rdg.ac.uk/g50/mmrg/john/john.html Voice: +44 1734 875123 x7451 (day), Fax: +44 1734 311610 TCP/IP talk: talk john@134.225.168.20 From rodolfo@ocotal.pquim.unam.mx Tue Jun 6 19:47:35 1995 Received: from ocotal.pquim.unam.mx for rodolfo@ocotal.pquim.unam.mx by www.ccl.net (8.6.10/930601.1506) id TAA26478; Tue, 6 Jun 1995 19:46:45 -0400 Message-Id: <199506062346.TAA26478@www.ccl.net> Received: by ocotal.pquim.unam.mx (16.8/16.2) id AA15300; Tue, 6 Jun 95 10:49:13 GMT From: Rodolfo Gomez Balderas Subject: carbamoylphosphate To: chemistry@ccl.net Date: Tue, 6 Jun 95 10:49:12 mex Mailer: Elm [revision: 70.30] Hello Does someone know somethig about carbamoylphosphate as an activator of PEP-carboxilase? Thanks From mw@crystal.uwa.edu.au Tue Jun 6 22:17:37 1995 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.6.10/930601.1506) id WAA27525; Tue, 6 Jun 1995 22:17:00 -0400 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.10/8.6.9) with SMTP id KAA04065 for ; Wed, 7 Jun 1995 10:16:57 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA00831; Wed, 7 Jun 1995 10:58:20 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9506070211.AA02188@pack> Subject: Singlet-Triplet Again! To: CHEMISTRY@ccl.net Date: Wed, 7 Jun 95 10:11:42 "WST Mailer: Elm [revision: 70.85] Dear Netters, I would like to thank all those that replied to my question regarding singlet-triplet energy splittings of small sulfur and/or nitrogen containing compounds. Unfortunately our mail system was playing-up at that time and I lost all those replies. If it would not be too much trouble I would like to ask for those replies again. Thank you very much. Magdalena Wajrak (email: mw@crystal.uwa.edu.au)