From chemistry-request@ccl.net Tue Nov 9 10:24:00 2004 Received: from mangan.chem.au.dk (mangan.chem.au.dk [130.225.22.13]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iA9FNwk3015074 for ; Tue, 9 Nov 2004 10:23:59 -0500 Received: (qmail 26989 invoked by uid 48); 9 Nov 2004 15:58:50 -0000 Received: from nonane.chem.au.dk (nonane.chem.au.dk [130.225.22.161]) by mail.chem.au.dk (IMP) with HTTP for ; Tue, 9 Nov 2004 16:58:50 +0100 Message-ID: <1100015930.4190e93ab619b!at!mail.chem.au.dk> Date: Tue, 9 Nov 2004 16:58:50 +0100 From: annek!at!chem.au.dk To: chemistry!at!ccl.net Subject: Transition state optimization MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Does anyone have a suggestion to how I could perform a transition state optimisation on a bimolecular system. I have tried the qst-method in Gaussian with now succes. Propably because my optimized reagtants differs to much from the structure of the products? To perform qst3 calculation I need an initial guess for the transition struture. Is there any general /computational) way to find such a structure?? Anne Kjaersgaard Denmark From chemistry-request@ccl.net Tue Nov 9 11:37:10 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA9Gb8cD020567 for >server.ccl.net>; Tue, 9 Nov 2004 11:37:09 -0500 To: chminf-l<>listserv.indiana.edu, chemistry<>server.ccl.net, qsar_society<>accelrys.com Subject: Second Call for Papers - ADME/Tox Informatics MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: >accelrys.com> From: Osman F Guner >accelrys.com> Date: Tue, 9 Nov 2004 08:50:39 -0800 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 11/09/2004 08:50:44 AM, Serialize complete at 11/09/2004 08:50:44 AM Content-Type: multipart/alternative; boundary="=_alternative 005C84C088256F47_=" X-Spam-Status: No, hits=0.3 required=7.5 tests=HTML_MESSAGE,MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 005C84C088256F47_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable There are still some openings in the program for submissions for the=20 "ADME/Tox Informatics" symposium. The deadline for abstracts is November=20 23rd. This is for the 229th ACS National Meeting, San Diego, CA (March=20 13-17, 2005). Below is the original invitation... ADME/TOX INFORMATICS=20 =20 Organized by Chemical Information Division (CINF)=20 Co-sponsored by Computers in Chemistry Division (COMP),=20 Medicinal Chemistry Division (MEDI), and=20 Chemical Toxicology Division (TOXI)=20 We invite you to submit an abstract for the symposium entitled ADME/Tox=20 Informatics at the upcoming ACS National Meeting in San Diego. Organized=20 by CINF every two years, this is the third symposium (the previous two=20 were featured at the Chemical and Engineering News as cover story... see,=20 for example, http://pubs.acs.org/cen/coverstory/8017/8017computers.html).=20 Please use the on-line abstract submission system (OASYS) for submitting=20 your abstract (http://oasys.acs.org/oasys.htm): Select the CINF Division=20 (http://oasys.acs.org/acs/229nm/cinf/papers/index.cgi) and pick the=20 "ADME/Tox Informatics" topic. The system will take you through 5 easy=20 steps to submit your abstract. The deadline for submitting abstracts is=20 November 23, 2004. Drop me a note if there are any questions.=20 Looking forward to seeing you all in San Diego.=20 Cheers...osman=20 Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman<>accelrys.com, http://www.accelrys.com --=_alternative 005C84C088256F47_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
There are still some openings in the program for sub= missions for the "ADME/Tox Informatics" symposium.  The deadline for abstracts is November 23rd.  This is for the 229th ACS National Meeting, San Diego, CA (March 13-17, 2005).

Below is the original invitation...


ADME/TOX INFORMATICS
       
Organized by Chemical Information Division (CINF)
Co-sponsored by Computers in Chemistry Division (COMP),
Medicinal Chemistry Division (MEDI), and
Chemical Toxicology Division (TOXI)

We invite you to submit an abstract for the symposium entitled ADME/Tox Informatics at the upcoming ACS National Meeting in San Diego. Organized by CINF every two years, this is the third symposium (the previous two were featured at the Chemical and Engineering News as cover story... see, for example, http://pubs.acs.org/cen/coverstory/8017/8017computers.html).

Please use the on-line abstract submission system (OASYS) for submitting your abstract (http://oasys.acs.org/oasys.htm):  Select the CINF Divis= ion (http://oasys.acs.org/acs/229nm/cinf/papers/index.cgi) and pick the "A= DME/Tox Informatics" topic.  The system will take you through 5 easy steps to submit your abstract.  The deadline for submitting abstracts is November 23, 2004.  Drop me a note if there are any questions.

Looking forward to seeing you all in San Diego.

Cheers...osman

Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc.,  858-799-5341
osman<>accelrys.com, http://www.accelrys.com --=_alternative 005C84C088256F47_=--