From owner-chemistry@ccl.net Sun Jan 7 09:58:01 2007 From: "Francesco Pietra chiendarret-$-yahoo.com" To: CCL Subject: CCL: molecular modeling Message-Id: <-33335-070107033318-11691-QB42uEgMSeBpRNGmPa3poQ+*+server.ccl.net> X-Original-From: "Francesco Pietra" Date: Sun, 7 Jan 2007 03:33:15 -0500 Sent to CCL by: "Francesco Pietra" [chiendarret : yahoo.com] I just finished reading Labanowski's 1996 "Molecular Modeling" from CCL-NET. A most illuminating paper. My question is, is any updating of this or similar document on CCL-NET? I was unable to find that. I have become particularly interested in modeling non-peptides, though very large, complicated polyketide molekules. Currently I use a commercial MM minimization package on debian etch i386 and global-space MM search and MPQC on a home assembled parallel machine running on debian amd64 etch. I am trying to extend my tools to Monte Carlo and, perhaps, to MD, though I found difficult to trace from literature examples on non-peptides approached from MD. Thanks a lot for your attention. Cheers francesco pietra From owner-chemistry@ccl.net Sun Jan 7 14:37:01 2007 From: "Jeff Nauss jnauss%accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for February Message-Id: <-33336-070106235116-30810-wwp8ngrHlYsoWuc4MhYpEw*o*server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Sat, 6 Jan 2007 19:57:07 -0800 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss#,#accelrys.com] Accelrys Inc. are holding the following training workshops during February 2007. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs for the scheduled workshops are $500 per day for all customers unless otherwise stated. For the on-line presentations, the price is $175 per three hour session for all customers. SAN DIEGO, CA Introduction to Polymer Modeling 6 - 7 Feb Quantum Mechanics Modeling 8 - 9 Feb BTCl Scripting with Discover 12 - 13 Feb Introduction to Crystal Structure 14 - 15 Feb CAMBRIDGE, UK Fundamentals in Pipeline Pilot ($500) 6 Feb Introduction to Reporting and Interactive Reporting in Pipeline Pilot ($750) 6 Feb 9am - 7 Feb 1pm What's New in Pipeline Pilot 6.0 ($350) 7 Feb Pipeline Pilot Client / Server Administration ($350) 7 Feb ONLINE TRAINING De Novo Design with Discovery Studio 1 Feb (4pm GMT) InsightII / Discovery Studio Migration 1 Feb (7am PST) Catalyst Migration 2 Feb (4pm GMT) Proteins in Discovery Studio 6 Feb (7am PST) Simulations in Discovery Studio 7 Feb (7am PST) Docking and Scoring in Discovery Studio 8 Feb (4pm GMT) Introduction to Material Studio 13 Feb (4pm GMT) QSAR in Material Studio 14 Feb (4pm GMT) Further details can be found on our website at http://www.accelrys.com/services/training/general/calendar.html and http://www.accelrys.com/services/training/general/calendar_online.html. Questions regarding scheduling and content should be directed to workshops:accelrys.com -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From owner-chemistry@ccl.net Sun Jan 7 16:45:00 2007 From: "Guilherme Menegon Arantes garantes*iq.usp.br" To: CCL Subject: CCL: enzyme kinetics in silico Message-Id: <-33337-070107162648-22024-uP7lEtBqZDXMJ09U9u6PPA|server.ccl.net> X-Original-From: Guilherme Menegon Arantes Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sun, 7 Jan 2007 18:33:27 -0200 MIME-Version: 1.0 Sent to CCL by: Guilherme Menegon Arantes [garantes-*-iq.usp.br] I would be interested in learning more about this technology, but via a public open forum like this, or white papers on your website, for example. Regards, Guilherme PS Pls, do not include my email in any private or similar list. On Thu, Jan 04, 2007 at 06:31:47PM -0500, Sean M Rathlef sean|-|syncitium.net wrote: > > Sent to CCL by: "Sean M Rathlef" [sean+*+syncitium.net] > Greetings: > > Our group is nearing completion of a beta platform which will enable users to model enzyme kinetics constants (Km, Vmax, Ki, etc) on a computer as opposed to in the laboratory. It is the first such process of its kind. The simulations conduit is based on peer reviewed computational chemistry, and the enzyme kinetic scaffolds are based on the expert input of Dr. Wallace Cleland -- the worlds most comprehensively published enzyme kinetic theorist. > > At present, we are seeking to identify prospective users for this technology. The methods will be included in an intuitive interface, whereby users will be able to model their enzymes and generate their kinetic data using a predefined set of software methods. Again, this is the first such platform of its kind, and we are hoping that the beta will be available for evaluation in a few weeks time. > > If any of you are interested in hearing more, or would like to be included on our list of future evaluators, please send me an email with your contact information to sean=syncitium.net. > > Thanks in advance, and we look forward to hearing from you soon. > > Sean > --------------------------------------------------- > Sean Rathlef MSc > Managing Director > Syncitium, Inc. > --------------------------------------------------- > Tel: 250.516.2466 > Email: sean=syncitium.net > URL: http://www.syncitium.net > ---------------------------------------------------> > > -- Guilherme Menegon Arantes, PhD Sao Paulo, Brasil ______________________________________________________