From owner-chemistry@ccl.net Tue Mar 10 07:57:00 2009 From: "Barry Hardy barry.hardy%%vtxmail.ch" To: CCL Subject: CCL: CFP: eCheminfo Drug Discovery Meeting, Bryn Mawr October 2009 Message-Id: <-38805-090310075546-22440-K1J6JHArQCqeuyhkWBCMAQ|-|server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 10 Mar 2009 12:55:30 +0100 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy[-]vtxmail.ch] eCheminfo Community of Practice Drug Discovery Meeting Bryn Mawr College, Philadelphia, 13-16 October 2009 Call For Contributions We invite contributed papers from members of academic, government research and commercial organizations on areas of new research and innovation involving drug discovery research informatics. The work presented should involve innovative new method development or application to drug discovery problems and involving methods from computational chemistry, computational biology, cheminformatics or bioinformatics. Studies including experimental work in medicinal chemistry, structural biology, screening, in vitro assay development, pre-clinical evaluation, lead optimisation and translational medicine are welcome. Abstracts for talks (300-500 words) should be submitted to echeminfo -[at]- douglasconnect.com by 31 March 2009, and be accompanied by a short biography of the presenting author (300-500 words). Abstracts approved by the scientific organizing committee will be selected for scheduling on the conference program. Authors will be notified of acceptance as soon as a review of submitted materials takes place and at the latest by 15 April 2009. Abstracts for posters will continue be accepted for review through 31 August 2009. The following sessions are currently planned: Forum on Collaboration in Drug Discovery & Development (to be published in Future Medicinal Chemistry) chaired by Barry Hardy (Douglas Connect) Workshop on Drug Binding Affinities co-moderated by Scott Brown (Abbott Laboratories), Judith Lalonde (Bryn Mawr College) and Zheng Yang (GlaxoSmithKline) Structure-Based Drug Design: The Roles of Conformation, Water and Hydrogen Bonds chaired by Alan Cheng (Amgen) Macromolecular Interactions and Networks chaired by Emil Alexov (Clemson University) Structure-Based Drug Design: Advanced Scoring Methods chaired by Natasja Brooijmans (Wyeth) Data Analysis and Visualisation Applications in Chemical Biology chaired by Brian Marsden (Structural Genomics Consortium Oxford) PDB Ligands chaired by John Westbrook (Rutgers University) and developing the work group initiative of Marc Nicklaus (National Institutes of Health) http://echeminfo.com/COMTY_confprog08pdbligands Predictive Toxicology co-chaired by Vladimir Poirikov (Russian Academy of Medical Sciences) and Richard Judson (US EPA) Bursary Awards Bursary Awards will be used to support the attendance of a selection of academic investigators at the meeting and workshops. To apply for the bursary please send an email with a) your abstract and biography (300-500 words each), b) your CV of 1-2 pages, c) a short description of your interests and career motivations related to drug discovery (300-500 words) to echeminfo -[at]- douglasconnect.com by 31 March 2009. The recipients of the bursary awards will be selected based on an evaluation of the quality and innovation of the described research and the potential positive impact of attendance at the meeting on their research and career progress. Information on the program will be updated at: Blog: http://barryhardy.blogs.com/cheminfostream/ Web: http://echeminfo.com/COMTY_conferences best regards Barry Hardy eCheminfo Community of Practice Douglas Connect GmbH Switzerland barry.hardy -[at]- douglasconnect.com Tel: +41 61 851 0170 From owner-chemistry@ccl.net Tue Mar 10 08:32:01 2009 From: "Antonio G Buljan abuljan(!)udec.cl" To: CCL Subject: CCL: Overlap populations in MOPAC2009 Message-Id: <-38806-090309120917-4193-SCGD2TGrDVTtUWtLMgZpKg],[server.ccl.net> X-Original-From: "Antonio G Buljan" Date: Mon, 9 Mar 2009 12:09:13 -0400 Sent to CCL by: "Antonio G Buljan" [abuljan_+_udec.cl] Hi Friends! Somebody knows how to calculate the overlap population (between atoms) with MOPAC2009?? I read the manual, but I could not find the appropiate keyword. Cheers Antonio From owner-chemistry@ccl.net Tue Mar 10 10:15:01 2009 From: "yz lan lyzhao|-|zjnu.cn" To: CCL Subject: CCL: negative excitation energy in CCSD calculations Message-Id: <-38807-090310100919-29314-7f10ZblEHwpmmBHIzImROA],[server.ccl.net> X-Original-From: "yz lan" Date: Tue, 10 Mar 2009 10:09:14 -0400 Sent to CCL by: "yz lan" [lyzhao : zjnu.cn] Dear all, I ran the CCSD calculation and got the two negative excitation energies. Could anyone give me any references about this problem or help me to make sure whether the results are meaningless. Best regards, lyzhao From owner-chemistry@ccl.net Tue Mar 10 15:25:00 2009 From: "Steven Gwaltney gwaltney:-:ccs.msstate.edu" To: CCL Subject: CCL: negative excitation energy in CCSD calculations Message-Id: <-38808-090310134916-12211-AE8wisDk/WWA1+psRDEaTA^server.ccl.net> X-Original-From: Steven Gwaltney Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 10 Mar 2009 12:12:38 -0500 MIME-Version: 1.0 Sent to CCL by: Steven Gwaltney [gwaltney.:.ccs.msstate.edu] Negative EOM-CCSD or CCSD-LR excitation energies normally mean that the reference state is not the ground state of the molecule. If the states which had the negative excitation energies can be described with a single reference determinant, I would suggest trying a (ground state) CCSD calculation on the states which gave the negative excitation energies, and comparing the energy to your reference state energy. Steve Gwaltney yz lan lyzhao|-|zjnu.cn wrote: > Sent to CCL by: "yz lan" [lyzhao : zjnu.cn] > Dear all, > I ran the CCSD calculation and got the two negative excitation energies. > Could anyone give me any references about this problem or help me to make sure whether the results are meaningless. > > Best regards, > > lyzhao > > -- Steven Gwaltney, Ph.D. Phone: 662-325-7602 Associate Professor Fax: 662-325-1618 Department of Chemistry, Mail: Box 9573 Center for Environmental Health Sciences, Mississippi State University and HPCC Center for Computational Sciences Mississippi State, MS 39762