From owner-chemistry@ccl.net Wed Aug 3 06:29:00 2011 From: "Barry Hardy barry.hardy%a%vtxmail.ch" To: CCL Subject: CCL: OpenTox Meeting: Innovation in Predictive Toxicology, Munich Message-Id: <-45199-110803062808-7449-j8kt1egSn+HN11jh5UgsEw^^^server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 03 Aug 2011 12:28:04 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy!=!vtxmail.ch] We can accommodate a couple of last minute registrations for the OpenTox workshop and meeting activity in Munich next week: http://www.opentox.org/meet/opentox2011 There is no registration fee to participate but we do need to have confirmed attendance. If you are interested in joining, please contact me with your details. Thanks! best regards Barry Hardy (Douglas Connect) and Stefan Kramer (Technical University of Munich) OpenTox InterAction Meeting Co-Chairs Barry Hardy PhD Director, Community of Practice & Research Activities and OpenTox Project Coordinator (www.opentox.org) Douglas Connect Baermeggenweg 14 4314 Zeiningen Switzerland From owner-chemistry@ccl.net Wed Aug 3 14:32:01 2011 From: "Shirley Peng speng%x%chemcomp.com" To: CCL Subject: CCL: CCG ANNOUNCES FALL 2011 CCG EXCELLENCE AWARDS WINNERS Message-Id: <-45200-110803135431-8068-cu+Yi2F29HoUsAfte44VvQ]-[server.ccl.net> X-Original-From: "Shirley Peng" Date: Wed, 3 Aug 2011 13:54:27 -0400 Sent to CCL by: "Shirley Peng" [speng#chemcomp.com] CHEMICAL COMPUTING GROUP ANNOUNCES THE WINNERS OF THE CCG EXCELLENCE AWARDS FOR THE FALL 2011 ACS NATIONAL MEETING MONTREAL, Canada July 21, 2011 Chemical Computing Group (CCG) and the American Chemical Society's (ACS) Division of Computers in Chemistry (COMP) congratulate the winners of the CCG Excellence Awards for the Fall 2011 ACS National Meeting in Denver. The award winners research will be recognized at the award presentation ceremony during the ACS COMP Division Poster Session on Tuesday, August 30, 2011. Each winner will receive an award certificate, a one-year MOE (Molecular Operating Environment) software license for the winners research group, as well as financial support to cover their travel costs to Denver. The winners are: - Wenkel Liang, Department of Chemistry, University of Washington [Efficient First-Principles Electronic Dynamics] - Yi Shang, Department of Chemistry, Stony Brook University [Simulations of Spin-labeled HIV-1 Protease Exhibit Diverse Flap Dynamics Due To Sequence Polymorphism] - Falgun Shah, Department of Medicinal Chemistry, The University of Mississippi [Design and Development of Novel Cysteine Protease Inhibitors of Malaria Parasite Plasmodium falciparum: Virtual Screening, Denovo Design, and Combinatorial Library Synthesis] - John Faver, Department of Chemistry, University of Florida [Estimation of Error in Energy Functions for Large Molecular Systems] - Maria P. Frushicheva, Department of Chemistry, University of Southern California [Using Computational Enzyme Design to Study the Promiscuous Activities of Phosphotriesterase and Lactonase] About CCG Excellence Awards The Chemical Computing Group (CCG) Excellence Awards have been created to recognize and promote excellence in scientific research, and reflect CCG's belief in the importance of encouraging young researchers. The awards are granted semi-annually to support graduate students who have used computational chemistry to further their scientific research. For more information about the CCG Excellence Awards and eligibility criteria, please visit: www.chemcomp.com/ssupport-academic.htm About Chemical Computing Group Chemical Computing Group (CCG) is a leading supplier of software solutions for life sciences. From its inception in 1994, CCG has provided state of the art drug discovery applications for pharmaceutical, biotech, and academic research. CCG has a proven track record in scientific innovation, consistently producing releases and upgrades for all their products. CCG's products and services are used by biologists, medicinal chemists and computational chemists throughout the world today. CCG is known for its strong collaborative scientific support, maintaining support offices in both Europe and North America. CCG headquarter is in Montreal, Canada. For more information visit: www.chemcomp.com For additional information please contact: Raul Alvarez Senior Marketing Manager (514) 393-1055 info(~)chemcomp.com From owner-chemistry@ccl.net Wed Aug 3 19:08:00 2011 From: "Mike E Miller really_mike-.-yahoo.com" To: CCL Subject: CCL:G: k-point units in gaussian output calculations .. . Message-Id: <-45201-110803190535-641-0RTv1Dgtf/qJeL5CIAe0hA.:.server.ccl.net> X-Original-From: "Mike E Miller" Date: Wed, 3 Aug 2011 19:05:31 -0400 Sent to CCL by: "Mike E Miller" [really_mike|a|yahoo.com] Dear list members, How do the k-points in the Gaussian output translate to "pi over a" for a 1-D PBC calculation, i.e., what are the units of "k" in the gaussian output? My output is from Tau point (k=0) to k=200. Does the K=200 represent the "X" symmetry point? My goal is to plot a band structure for my 1-D system. Thank you for any guidance you can provide.. Mike really_mike]=[yahoo.com