From chemistry-request@server.ccl.net Sat Dec 21 07:35:08 2002 Received: from vmmr9.verisignmail.com ([216.168.230.187]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBLCZ8h23335 for ; Sat, 21 Dec 2002 07:35:08 -0500 Received: from vmms5.verisignmail.com (vmms5.verisignmail.com [216.168.230.146] (may be forged)) by vmmr9.verisignmail.com (Mirapoint Messaging Server MOS 2.9.3.2) with ESMTP id OZC40293; Sat, 21 Dec 2002 07:34:56 -0500 (EST) From: Received: from vmms5.verisignmail.com (localhost.verisignmail.com [127.0.0.1]) by vmms5.verisignmail.com (Mirapoint Messaging Server MOS 2.9.3.2) with SMTP id PSS39165 (AUTH info@schtm.org); Sat, 21 Dec 2002 07:34:56 -0500 (EST) Message-Id: <200212211234.PSS39165@vmms5.verisignmail.com> Received: from 64.12.96.102 by vmms5.verisignmail.com (Mirapoint Messaging Server MOS 2.9.3.2) with HTTP/1.0; Sat, 21 Dec 2002 07:35:24 -0500 Date: Sat, 21 Dec 2002 07:35:24 -0500 To: chemistry@ccl.net X-Mailer: Mirapoint Webmail Direct 2.9.3.2 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Protein Modeling One Day Course Schedule: January 6, 2003 or January 14, 2003 Session 1 - Session 4 : 9-30am - 1 pm Session 5 - Session 7: 2pm - 4-30 pm (Schedule is regularly updated, contact the School of Theoretical Modeling for the next coming sessions or on-line course) Location: 1717 K Street NW, s.600 Washington, DC, 20036-5342 Organizer: The School of Theoretical Modeling Contact: The School of Theoretical Modeling Natalya Kurochkina, Ph.D. The School of Theoretical Modeling info@schtm.org http://www.schtm.org Succeeding sessions will cover: Mathematical approaches to protein structure prediction/protein modeling. Topology, orientation of protein secondary structure elements. Representing molecular forces affecting protein folding. Modeling interactions between amino acid residues. Protein conformation. Loops and active sites. Disulfide bonds. Protein - nucleic acid interactions. Solvent. Structure. Agonist/antagonist affects on binding sites. Cost: $320 per person Advanced registration $300 per person deadline for advanced registration - January 3(January 12), 9 am registration is closed at January 3(January 12), 6 pm cancelation non-refundable fee - $30. Protein Modeling One Day Course Course considers principles of protein structure, relationship between primary, secondary, and tertiary structure, specific interactions of amino acids, topology of protein secondary structure elements. It includes new mathematical approaches to the prediction of protein structure, analysis of protein-protein interactions. Methods developed on the basis of these approaches can be useful in a variety of research areas, technology developments. Who should participate? Scientists, engineers, businessmen, specialists in the various fields of technology from public and private sector involved in protein structure analysis, and/or methods development. Course will be useful for all who has to use protein models for the research, elucidate protein structure, design experiments, develop bioinformatics and computational tools, data bases. Course is arranged as a series of lectures. Extended practical sessions and additional lectures are possible. REGISTRATION FORM Workshop: PROTEIN MODELING NAME TITLE ORGANIZATION ADDRESS City State_ Zip Code PHONE FAX E-MAIL I would to participate in the following session(s): November 26, 2002, 9:30 am - 4:30 pm (Make checks payable to The School of Theoretical Modeling) _ Charge my credit card: __ VISA _ MasterCard __ American Express __ Credit Card No. ____________________ Expiration Date: ___________ Signature: ___________________________________ For more information visit our web-site at http://www.schtm.com Mail to: The School of Theoretical Modeling P.O.Box 15676, Chevy Chase, MD 20815 e-mail: info@schtm.org Please, indicate whether you would like to have ___ the text of the course "Protein Modeling" ___ CD with examples and accompanying software Please, indicate how did you learn about the coming workshop: ___ MDBIO ___ PDB ___ Washington Post ___ other From chemistry-request@server.ccl.net Sat Dec 21 05:37:05 2002 Received: from gip2.u-picardie.fr ([193.49.184.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBLAb5h22570 for ; Sat, 21 Dec 2002 05:37:05 -0500 Received: by gip2.u-picardie.fr (Postfix, from userid 33) id 6933F923E; Sat, 21 Dec 2002 11:37:05 +0100 (CET) To: chemistry@ccl.net, pdb-l@sdsc.edu Subject: orientation program Message-ID: <1040467025.3e0444515ce76@webmail.u-picardie.fr> Date: Sat, 21 Dec 2002 11:37:05 +0100 (CET) From: FyD MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.6 Thanks to All for answers concerning programs for molecule reorientation, Regards, Francois From chemistry-request@server.ccl.net Sat Dec 21 19:56:23 2002 Received: from electra.cc.umanitoba.ca ([130.179.16.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBM0uNh29291 for ; Sat, 21 Dec 2002 19:56:23 -0500 Received: from hultin (hultin.chem.umanitoba.ca [130.179.48.60]) by electra.cc.umanitoba.ca (8.12.3/8.12.3) with SMTP id gBKFIqQd000023 for ; Fri, 20 Dec 2002 09:18:52 -0600 (CST) From: "Phil Hultin" To: "Computational Chemistry List" Subject: File Formats for Molecules Date: Fri, 20 Dec 2002 09:18:52 -0600 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0030_01C2A808.D01F4470" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-DCC-UofM-Metrics: electra 1033; IP=ok Body=1 Fuz1=1 Fuz2=1 This is a multi-part message in MIME format. ------=_NextPart_000_0030_01C2A808.D01F4470 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit I have been watching the discussion of file formats that arose out of the "interoperability" thread with great interest. Perhaps I am missing something here - just what information do people want to encode in a molecular data file that has created such a debate? It must be more than just the identity of the atoms and their spatial coordinates, to judge by the conversations I have seen, but perhaps for those of us who are not involved in the "chem-informatics" world, a little summary of what the issues are would be educational. Could somebody summarize? I don't know if this is relevant to the discussion, but the December 2, 2002 issue of Chemical and Engineering News contains an article about the IUPAC Chemical Identifier project. This is aimed at devising a completely unique way of describing any chemical structure, that can be implemented by a computer, and used as the heart of a chem-informatics system. The IChI approach is hierarchical, starting with the simple connectivity and then adding additional layers of information as required to describe the system precisely. Although the article does not discuss the idea, this hierarchical approach would permit the linking of an absolutely unique structural identifier with layers encoding property information. Dr. Philip G. Hultin Associate Department Head and Associate Professor of Chemistry University of Manitoba Winnipeg, MB, Canada R3T 2N2 (vox) 204-474-9814 (fax) 204-474-7608 mailto:hultin@cc.umanitoba.ca http://www.umanitoba.ca/chemistry/ ------=_NextPart_000_0030_01C2A808.D01F4470 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
I have = been watching=20 the discussion of file formats that arose out of the "interoperability" = thread=20 with great interest.  Perhaps I am missing something here - just = what=20 information do people want to encode in a molecular data file that has = created=20 such a debate?  It must be more than just the identity of the = atoms=20 and their spatial coordinates, to judge by the conversations I have = seen, but=20 perhaps for those of us who are not involved in the "chem-informatics" = world, a=20 little summary of what the issues are would be educational.  Could = somebody=20 summarize?
 
I = don't know if this=20 is relevant to the discussion, but the December 2, 2002 issue of = Chemical and=20 Engineering News contains an article about the IUPAC Chemical Identifier = project.  This is aimed at devising a completely unique way of = describing=20 any chemical structure, that can be implemented by a computer, and = used as=20 the heart of a chem-informatics system.  The IChI approach is = hierarchical,=20 starting with the simple connectivity and then adding additional layers = of=20 information as required to describe the system precisely.  Although = the=20 article does not discuss the idea, this hierarchical approach would = permit=20 the linking of an absolutely unique structural identifier with = layers=20 encoding property information.

Dr. Philip G. Hultin
Associate Department Head=20 and
Associate Professor of Chemistry
University of = Manitoba
Winnipeg,=20 MB, Canada R3T 2N2
(vox) 204-474-9814
(fax) 204-474-7608
mailto:hultin@cc.umanitoba.ca<= BR>http://www.umanitoba.ca/chemistry/

 
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