From chemistry-request@ccl.net Mon Sep 1 02:48:27 2003 Received: from dswu17.btconnect.com (c2bapps9.btconnect.com [193.113.154.18]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h816mQvj017314 for ; Mon, 1 Sep 2003 02:48:27 -0400 Received: from patriot (actually host host213-122-132-185.in-addr.btopenworld.com) by dswu17 with SMTP-CUST (XT-PP); Mon, 1 Sep 2003 07:48:22 +0100 From: "Roma Oakes" To: "ccl" Subject: RE: CCL:can someone identify this molecule? Date: Mon, 1 Sep 2003 07:47:37 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Thanks to all who replied, the consensus of opinion is that it is a cytochrome (possibly cytochrome C) and that's sufficient in case I'm asked especially what it is. I'm not actually talking about this molecule, but will be talking about other porphyrin molecules, I was just using this as an example of other types of 'jobs' that porphyrins can do. Roma From chemistry-request@ccl.net Mon Sep 1 06:41:00 2003 Received: from mail2.zrz.tu-berlin.de (mail2.zrz.TU-Berlin.DE [130.149.4.14]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h81Aexvj024920 for ; Mon, 1 Sep 2003 06:41:00 -0400 Received: from localhost ([127.0.0.1] helo=mail2.zrz.TU-Berlin.DE) by mail2.zrz.tu-berlin.de with esmtp (exim-4.22-1) for id 19tm7H-0003kA-A7; Mon, 01 Sep 2003 12:40:59 +0200 Received: from mail2.zrz.TU-Berlin.DE ([130.149.4.14]) by mail2.zrz.TU-Berlin.DE (MailMonitor for SMTP v1.2.2 ) ; Mon, 1 Sep 2003 12:40:58 +0200 (CEST) Received: from mailbox.tu-berlin.de ([130.149.4.18]) by mail2.zrz.tu-berlin.de with esmtp (exim-4.22-1) for id 19tm7G-0003jx-CM; Mon, 01 Sep 2003 12:40:58 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.169.143]) by mailbox.tu-berlin.de with esmtp (exim-4.22-1) for id 19tm7G-0008JO-Js; Mon, 01 Sep 2003 12:40:58 +0200 Mime-Version: 1.0 X-Sender: chwu0531=at=mailbox.zrz.tu-berlin.de (Unverified) Message-Id: Date: Mon, 1 Sep 2003 12:37:48 +0200 To: chemistry=at=ccl.net From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: IFC-compiled Gaussian03 and test364 Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" X-Virus-Scanned: Sophos MailMonitor on mail2.zrz.tu-berlin.de; Mon, 01 Sep 2003 12:40:58 +0200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h81Af0vj024921 My copy of Gaussian03, compiled with INTEL FORTRAN compiler, bombs on the test job test364.com. An look into the internet reveals that this has also been the case for g98. Is anything known about the reason for this behaviour? +---------------------------------+----------------------------------+ | Prof. Christoph van W|llen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitdt Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Stra_e des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen=at=TU-Berlin.De | +---------------------------------+----------------------------------+ -- From chemistry-request@ccl.net Mon Sep 1 03:32:17 2003 Received: from ns9.mmaweb.net ([64.71.146.31]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h817WHvj019340 for ; Mon, 1 Sep 2003 03:32:17 -0400 Received: from chemaxon.com ([81.182.124.138]) by ns9.mmaweb.net (8.12.9/8.11.0) with ESMTP id h817VcqM007123; Mon, 1 Sep 2003 03:31:39 -0400 (EDT) Message-ID: <3F52F5BD.4080903=at=chemaxon.com> Date: Mon, 01 Sep 2003 09:31:09 +0200 From: Ferenc Csizmadia User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 X-Accept-Language: en-us, en, hu, zh-cn MIME-Version: 1.0 To: chemweb=at=ic.ac.uk, CHEMISTRY=at=ccl.net, CHMINF-L=at=LISTSERV.INDIANA.EDU, MOL-DIVERSITY=at=LISTSERV.ARIZONA.EDU, scitech=at=lists.apple.com Subject: Marvin 3.2 and JChem 2.1 released Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Apologies for multiple postings. Marvin 3.2 and JChem 2.1 has been released. The packages contain Java applications and software development tools for chemistry, which are portable (run under Windows, Mac OS X, Unix, etc.) Marvin Applets and JavaBeans support drawing/displaying chemical structures and handling molecule objects. JChem modules: JChem Base (chemical database searching and database integration), JChem Cartridge for Oracle, Standardizer (structure canonization), Screen (virtual screening), Reactor (reaction modeling), Fragmenter (generating building blocks), JKlustor (clustering and diversity calculations). Some recent changes in Marvin: - Enhanced stereochemical representation (according to MDL's new specification. - Improved Charge, logP and pKa calculation. - MarvinSketch can open 3D viewer windows. Some recent changes in JChem: - New piece: JChem Cartridge for Oracle (accessing many JChem functions, such as structure searching or property predictions, from within Oracle's SQL) - Enhanced performance of substructure search, especially in case of reactions. - Substructure hit coloring and hit alignment - Improvements in Screen: fuzzy smoothing in pharmacophore fingerprints, median hypothesis, better pharmacophore perception (mapping), GenerateMD replaces GenerFP * ChemAxon will have a booth at the upcoming ACS meeting * New York, September 8-10, Booth 1112 http://www.chemistry.org/portal/a/c/s/1/acsdisplay.html?DOC=meetings\newyork2003\homepage.html We will be showcasing our old and new products and will also have open computers to try live versions. Regards, Ferenc PS: The software can be tried/downloaded at http://www.chemaxon.com/products.html Online demos and examples Movies: http://www.chemaxon.com/demos.html Marvin Applications through Java Web Start: http://www.chemaxon.com/marvin/jnlp/index.html Marvin applet demos: http://www.chemaxon.com/marvin/demos.html Marvin examples for developers: http://www.chemaxon.com/marvin/doc/dev#examples JChem: http://www.jchem.com/examples.html FREE: - Marvin Applets are free for free web sites. - MarvinSketch and MarvinView applications accessed from ChemAxon's web site http://www.chemaxon.com/marvin/jnlp/index.html - Locally installed MarvinSketch, MarvinView, and MolConverter applications. -- Dr. Ferenc Csizmadia CEO ChemAxon http://www.chemaxon.com From chemistry-request@ccl.net Mon Sep 1 04:53:58 2003 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h818rvvj022978 for ; Mon, 1 Sep 2003 04:53:57 -0400 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.9/8.12.6) with ESMTP id h818rtvK073836; Mon, 1 Sep 2003 11:53:56 +0300 (EEST) (envelope-from tamulis=at=mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.9/8.12.6/Submit) with ESMTP id h818rtXn073833; Mon, 1 Sep 2003 11:53:55 +0300 (EEST) Date: Mon, 1 Sep 2003 11:53:55 +0300 (EEST) From: Arvydas Tamulis To: chemistry=at=ccl.net cc: Jelena Tamuliene , Vykintas Tamulis , Subject: Peptide nucleic acid (PNA) Message-ID: <20030901114152.V73558-100000=at=mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Would you please to inform us computational chemistry reseach done with peptide nucleic acid (PNA). Maybe somebody already done exact DFT-TD B3LYP/6-311G** calculations of PNA oligomers with attached sensitive to VS/UV fragments? Best wishes, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Temporal address from November 01, 2003 until 30 April, 2004: Los Alamos National Laboratory Center for Nonlinear Studies P.O. Box 1663, Mail Stop B258 Los Alamos, New Mexico 87545 Work Phone: 1 505 667-7278 Fax: 1 505 665-2659 e-mail: tamulis=at=cnls.lanl.gov Permanent address: Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics and Spintronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mails: TAMULIS=at=ITPA.lt or arvydas_tamulis=at=yahoo.com WEBsite: http://www.itpa.lt/~tamulis/ fax: +370-5-2125361 or +370-5-2124694 Phone: +370-52-620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-6-9919397 *******************************************************************