From chemistry-request@ccl.net Sat Mar 26 11:29:54 2005 Received: from ms-smtp-01.nyroc.rr.com (ms-smtp-01.nyroc.rr.com [24.24.2.55]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2QGTlQc030743 for ; Sat, 26 Mar 2005 11:29:47 -0500 Received: from rpi.edu (cpe-24-194-146-218.nycap.res.rr.com [24.194.146.218]) by ms-smtp-01.nyroc.rr.com (8.12.10/8.12.10) with ESMTP id j2QEqKK3025818; Sat, 26 Mar 2005 09:52:20 -0500 (EST) Message-ID: <42457683.50B76EFD{at}rpi.edu> Date: Sat, 26 Mar 2005 09:49:39 -0500 From: "Curt M. Breneman" X-Mailer: Mozilla 4.8 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: qsar_society{at}accelrys.com, chemistry{at}ccl.net, pnewton{at}chemcomp.com, wdcornell{at}yahoo.com Subject: Announcement:Call for applications for the 10th CCG Excellence Award Competition for ACS (Washington, D.C.) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Virus-Scanned: Symantec AntiVirus Scan Engine X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Computational Chemistry and Cheminformatics community, The ACS Division of Computers in Chemistry and the Chemical Computing Group (CCG) are pleased to invite applications for the tenth CCG Excellence Award competition. Each award provides up to $1,150 in travel funds, a one year MOE license for the research group, as well as multiple professional networking opportunities for graduate students presenting in a COMP (or COMP co-organized) symposium or poster session at the 230th National ACS Meeting in Washington, D.C on August 28th - Sept 1, 2005. In order to be considered for a CCG Excellence Award, you must submit your talk or poster abstract in the "CCG "category on the ACS OASys website, and then send all of the following items (electronic format is preferred) to me on or before April 11, 2005: 1) An extended (2-page) abstract of your oral or poster presentation. 2) A personal statement about your graduate and post-graduate career goals. 3) A letter of support from your dissertation advisor (this may be sent separately by the advisor). Winners will be announced shortly after the COMP OASys deadline date. See you in Washington, D.C.! Curt Breneman COMP Treasurer Professor of Chemistry and Chemical Biology RPI 110 8th St. Troy, NY 12180 brenec{at}rpi.edu From chemistry-request@ccl.net Sat Mar 26 15:16:37 2005 Received: from web53709.mail.yahoo.com (web53709.mail.yahoo.com [206.190.37.30]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j2QKGXk4006860 for ; Sat, 26 Mar 2005 15:16:33 -0500 Received: (qmail 60814 invoked by uid 60001); 26 Mar 2005 19:16:31 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=X2+kfViewFlYS/LUUiQo+2s9jK0iDwAjXN7PoOkTCGqvGaFMQGnf4gw2W/evpLE9xl6H7Gf/DFXS6sUNVwPWb/Md6wqWL5vylatayF80Aw9l7Aa0Vg2Cs8fMENNyv2fpYAbUDfO41Jr4RRrKWk3KvvqsMMzj2UWZQFl8DevR6XE= ; Message-ID: <20050326191631.60812.qmail/at/web53709.mail.yahoo.com> Received: from [68.192.170.107] by web53709.mail.yahoo.com via HTTP; Sat, 26 Mar 2005 11:16:31 PST Date: Sat, 26 Mar 2005 11:16:31 -0800 (PST) From: Wendy Cornell Subject: CCL: ACS COMP Division Call for Papers, Fall 2005 National Meeting in Washington D.C. To: CHEMISTRY/at/ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-928744490-1111864591=:59873" X-Spam-Status: No, score=0.5 required=5.0 tests=DNS_FROM_RFC_ABUSE,HTML_50_60, HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --0-928744490-1111864591=:59873 Content-Type: text/plain; charset=us-ascii The ACS Fall 2005 National Meeting will take place Aug 28-Sep 1, 2005 in Washington, D.C. The OASYS Web site is open through April 25 for COMP abstract submissions http://oasys.acs.org/acs/230nm/comp/papers/index.cgi. Please note that the abstract submission deadline differs for each division. The following symposia are scheduled in COMP: CCG Excellence Award Graduate Student Research Competition Advances in Data Mining and Anaoysis: Computational Perspective Chemistry in the Large -- Teraflop Computing and Beyond Computational Chemistry in the Discovery and Development of New Anti-Infective Agents Computer and Computer Algebra Systems in the Chemistry Classroom: A Tribute to Drs. Joseph noggle and Sidney Young Emerging Technologies in Computational Chemistry General Oral -- Drug Discovery General Oral -- Molecular Mechanics and Simulation General Oral -- Quantum Chemistry Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap Modeling Water in Protein-Ligand Interfaces Poster Session Structure Based Design Translating an Academic Background into an Industrial Career Visualization and Interpretation of Computational Models See you in D.C.! -Wendy Cornell Wendy Cornell, Ph.D. Program Chair COMP Division American Chemical Society and Director Molecular Systems Merck Research Laboratories --------------------------------- Do you Yahoo!? Yahoo! Small Business - Try our new resources site! --0-928744490-1111864591=:59873 Content-Type: text/html; charset=us-ascii
The ACS Fall 2005 National Meeting will take place Aug 28-Sep 1, 2005 in Washington, D.C. 
 
The OASYS Web site is open through April 25 for COMP abstract submissions http://oasys.acs.org/acs/230nm/comp/papers/index.cgi.
 
Please note that the abstract submission deadline differs for each division.
 
The following symposia are scheduled in COMP:
  • CCG Excellence Award Graduate Student Research Competition
  • Advances in Data Mining and Anaoysis:  Computational Perspective
  • Chemistry in the Large -- Teraflop Computing and Beyond
  • Computational Chemistry in the Discovery and Development of New Anti-Infective Agents
  • Computer and Computer Algebra Systems in the Chemistry Classroom:  A Tribute to Drs. Joseph noggle and Sidney Young
  • Emerging Technologies in Computational Chemistry
  • General Oral -- Drug Discovery
  • General Oral -- Molecular Mechanics and Simulation
  • General Oral -- Quantum Chemistry
  • Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation:  Bridging the Gap
  • Modeling Water in Protein-Ligand Interfaces
  • Poster Session
  • Structure Based Design
  • Translating an Academic Background into an Industrial Career
  • Visualization and Interpretation of Computational Models
See you in D.C.!
 
-Wendy Cornell
 
Wendy Cornell, Ph.D.
Program Chair
COMP Division
American Chemical Society
    and
Director
Molecular Systems
Merck Research Laboratories
 
 
 

Do you Yahoo!?
Yahoo! Small Business - Try our new resources site! --0-928744490-1111864591=:59873-- From chemistry-request@ccl.net Sat Mar 26 20:44:48 2005 Received: from relay00.uchicago.edu (relay00.uchicago.edu [128.135.12.75]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2R1ifAR008579 for ; Sat, 26 Mar 2005 20:44:41 -0500 Received: from uchicago.edu (delirium.uchicago.edu [128.135.160.97]) by relay00.uchicago.edu (8.12.10/8.12.9) with ESMTP id j2R0Z54m004040; Sat, 26 Mar 2005 18:35:06 -0600 (CST) Message-ID: <4245FFA2.1020205 /a\ uchicago.edu> Date: Sat, 26 Mar 2005 18:34:42 -0600 From: Andres Colubri User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6) Gecko/20040115 X-Accept-Language: en-us, en MIME-Version: 1.0 To: pdb-l /a\ rcsb.org, chemistry /a\ ccl.net Subject: pl project Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi all, A while ago I started coding a C++ library for protein structure and sequence calculations (PL = Protein Library). So far, I have been using it for our own projects at the University of Chicago, but it might be useful for other people. You can use the PL to compute dihedral rotations and inter atomic distances, to implement Monte Carlo simulations of folding, write python and perl scripts for asa calculations, etc. This is the webpage of the project, released under the LGPL: http://sosnick.uchicago.edu/pl/index.html Comments, suggestions, critiques, etc, are all welcomed! Andres From chemistry-request@ccl.net Sat Mar 26 22:54:30 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2R3sTpT021801 for ; Sat, 26 Mar 2005 22:54:29 -0500 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j2R3sThx021800 for chemistry = = = ccl.net; Sat, 26 Mar 2005 22:54:29 -0500 Date: Sat, 26 Mar 2005 22:54:29 -0500 Message-Id: <200503270354.j2R3sThx021800 = = = server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request = = = ccl.net using -f From: "Bryan, , Wong" To: chemistry = = = ccl.net X-Web-Message-Number: 050326225335-21571 Subject: W:Pitzer reduced inertias X-Spam-Status: No, score=-2.3 required=5.0 tests=ALL_TRUSTED, FROM_ENDS_IN_NUMS autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi, I was wondering if anyone out there has a program which calculates Pitzer's reduced moment of inertia for a hindered rotor. There seems to be a discrepancy amongst various numerical values in the literature, and it would be very helpful if some program is already out there. Thanks, Bryan