From owner-chemistry@ccl.net Fri Jul 29 04:53:57 2005 From: "CCL" To: CCL Subject: CCL: W:CFP: Posters, Contributed talks, Bursaries; eCheminfo Autumn meetings Message-Id: <-28935-050729045153-20811-ETc9kVj+VqHwexQEb/3djg_-_server.ccl.net> X-Original-From: "Barry Hardy" Sent to CCL by: "Barry Hardy" Poster Abstracts for eCheminfo Autumn InterAction Meetings should be submitted as soon as possible and at the latest by: 15 August for US meeting posters; 31 August for European meeting posters. Posters can be on any informatics or modeling topic (and can also be combined with experimental approaches) of relevance to Drug Discovery. Poster Abstracts (ca. 300 words) should be sent to eCheminfo at douglasconnect.com We will select a number of contributed talks to be presented at the meetings based on abstracts submitted. We also have sponsorship requests under review to support travel bursaries for a selection of young academic investigators to attend the meeting based on submitted abstract. Papers submitted related to poster presentations or talks will be refereed for consideration for publication in a special Drug Discovery issue of the Molecular Simulation journal. Deadline for final paper submission: 31 October for US meeting; 30 November for European meeting posters. best regards Barry Hardy eCheminfo Community of Practice Manager http://echeminfo.com/ Douglas Connect, Switzerland +41 61 851 0170 (office) eCheminfo US Autumn 2005 InterAction Meeting: Applications of Cheminformatics & Chemical Modelling to Drug Discovery October 11-12, Bryn Mawr College, Philadelphia, USA and eCheminfo European Autumn 2005 InterAction Meeting: Applications of Cheminformatics & Chemical Modelling to Drug Discovery November 9-10, Swissotel Lentre Conference Center, Basel, Switzerland You can view meeting abstracts in the Program area of http://echeminfo.com/ From owner-chemistry@ccl.net Fri Jul 29 17:46:46 2005 From: "CCL" To: CCL Subject: CCL: W:autocomm.h file Message-Id: <-28936-050729174512-20340-ETc9kVj+VqHwexQEb/3djg_+_server.ccl.net> X-Original-From: "Aurora D Costache" Sent to CCL by: "Aurora D Costache" Hi, Could anybody gide me how to recompile autodock and autogrid for Linux to increase the number of atom type for autodock calculations? I changed ATOM_MAPS value to 14 and I recompiled with make but seems that autodock is working the same with the old parameters just 6. Thank you! Aurora From owner-chemistry@ccl.net Fri Jul 29 21:55:06 2005 From: "CCL" To: CCL Subject: CCL: ACS Short Course in Computational Chemistry and Computer-Assisted Message-Id: <-28937-050729210630-15907-ETc9kVj+VqHwexQEb/3djg[a]server.ccl.net> X-Original-From: Iosif Vaisman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii MIME-Version: 1.0 Sent to CCL by: Iosif Vaisman ACS Short Course Computational Chemistry and Computer-Assisted Drug Design: Practical Approaches 230th ACS National Meeting Washington Convention Center, Washington, DC Friday-Saturday, August 26-27, 2005 This introductory level course is designed for organic chemists, pharmaceutical chemists, and biochemists who are interested in learning more about computational and combinatorial methods, or scientists who need to develop a working knowledge of the fundamentals and need to understand the concepts and terminology of this rapidly developing area. Program Overview of Computational Chemistry and Computer-Assisted Drug Design Molecular Mechanics: Background, Development, Concepts, Force Fields Conformational Searching Molecular Dynamics Simulations: Background, Development, Concepts, and Applications Protein Structure Prediction Overview of Quantum Chemistry Methods and Its Application to Drug Design DNA and Protein Sequence and Structure Analysis Drug Design Methods and Pharmacophore Design QSAR and Property Prediction Methods 3D Database and 3D Searching Examples of Pharmacophore Perception and 3D Searching Combinatorial Chemistry and Chemical Diversity Concepts Faculty Phillip Bowen (UNCG), Osman Guner (Accelrys Inc.), Robert Pearlman (UT-Austin), Christopher Lipinski (Pfizer), Alexander Tropsha (UNC), Iosif Vaisman (GMU). The course will be taught from 9:00 a.m. to 5:00 p.m. on both days. If you have questions about the course, contact Dr. Bowen at 336-334-5714 or at jpbowen[a]uncg.edu Registration Web: http://www.chemistry.org/portal/a/c/s/1/acsdisplay.html?DOC=education%5Cprofessional%5Cscbp12.html Email: shortcourses[a]acs.org Phone: 800-227-5558, ext. 4508, or 202-872-4508.