From owner-chemistry@ccl.net Sat Mar 3 06:17:01 2007 From: "Braun, Werner webraun|*|UTMB.EDU" To: CCL Subject: CCL: Annual Structural Biology Symposium, May 2007, at UTMB Message-Id: <-33724-070302174142-2093-d/2jGWKT4UoMSAmG4rFWjw|a|server.ccl.net> X-Original-From: "Braun, Werner " Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 2 Mar 2007 15:16:09 -0600 MIME-Version: 1.0 Sent to CCL by: "Braun, Werner " [webraun__UTMB.EDU] March 1, 2007 Dear Colleague: You and your colleagues are cordially invited to join us for the 12th Annual Structural Biology Symposium to be held at the University of Texas Medical Branch at Galveston on May 18th and 19th, 2007. The meeting is organized by the Sealy Center for Structural Biology & Molecular Biophysics and co-sponsored by the Keck Center for Computational & Structural Biology. In previous years, over 300 scientists from all areas of the U.S., and several European countries, have participated in the annual event. The goal of the symposia is to bring together leaders in all areas of structural biology to present current topics. This year's symposium will focus on assembly of protein complexes and macromolecular machines. The program of the symposium 2007 includes the following prominent speakers: James A. Spudich, Stanford University Medical Center, Stanford, CA Mark S. Ptashne, Memorial Sloan-Kettering Cancer Center, New York, NY Gerhard Wagner, Harvard Medical School, Boston, MA Charles L. Brooks, III, The Scripps Research Institute, La Jolla, CA Jianpeng Ma, Baylor College of Medicine, Houston, TX Robert Tycko, NIH, Bethesda, MD Roland Riek, The Salk Institute, La Jolla, CA Alasdair C. Steven, NIH, Bethesda, MD Richard J. Kuhn, Purdue University, West Lafayette, IN Z. Hong Zhou, University of Texas Health Science Center, Houston, TX Jose M. Barral, UTMB, Galveston, TX. Poster sessions and social events, included in the program, provide ample opportunity for formal and informal discussions with the speakers. Awards will be given to graduate students and post-docs for best poster presentations. To insure maximum participation, the costs of attending the symposium have been kept to a minimum. Reasonably priced rooms have been reserved at the historical beachfront Hotel Galvez on Galveston Island for symposium participants and meals are provided on-site during the Symposium. Please visit our symposium web-site at http://www.scsb.utmb.edu/symposium / or contact Angelina Johnson, Phone: (409) 772-8083, Fax: (409) 772-6334 or email at: ajohnson##utmb.edu, for on-line registration and abstract submission. Registration for the Symposium is now open and we encourage you and your colleagues to go on-line and register. We are looking forward to seeing you on May 18th & 19th, 2007. On behalf of the Organizing Committee: Sincerely yours, Henry F. Epstein Werner Braun Henry F. Epstein, M.D. Werner Braun, Ph.D. Professor and Chair Professor and Vice Chair Department of Neuroscience and Cell Biology Department of Biochemistry and Molecular Biology Sealy Center for Structural Biology and Sealy Center for Structural Biology and Molecular Biophysics Molecular Biophysics From owner-chemistry@ccl.net Sat Mar 3 06:53:00 2007 From: "Paulo E. Abreu qtabreu : ci.uc.pt" To: CCL Subject: CCL:G: Wondering about basis sets Message-Id: <-33725-070302110338-32353-rXdqdtMnKkLZzJg9IdbP4A()server.ccl.net> X-Original-From: "Paulo E. Abreu" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15 Date: Fri, 02 Mar 2007 15:11:43 +0000 Mime-Version: 1.0 Sent to CCL by: "Paulo E. Abreu" [qtabreu^^ci.uc.pt] Hiya, Gaussians permit the rapid evaluation of molecular integrals over three and four centers. This is due to the "'Gaussian Product Theorem', which guarantees that the product of two GTOs centered on two different atoms is a finite sum of Gaussians centered on a point along the axis connecting them. In this manner, four-center integrals can be reduced to finite sums of two-center integrals, and in a next step to finite sums of one-center integrals.". Citation from http://en.wikipedia.org/wiki/Gaussian_orbital You can also check the original article from Boys where he proposes to use Gaussians instead of Slater-like functions: S.F. Boys, Proc. R. Soc., London, A200, 542 Hope this helps, Paulo E. Abreu On Fri, 2007-03-02 at 01:26 -0600, Joaquin Barroso Flores joaco_barroso_._yahoo.com wrote: > Hello everyone, > > Just out of mere curiosity, does anyone know why Sir J. A. Pople > decided to use gaussian functions as primitives for basis sets > construction? It was recently brought to my attention that the use of > plane waves or bloch functions would have been computationally more > efficient. There must have been a reason for his choice, I'm pretty > sure of that. Thanks in advanced > > Cheers > > > > ********************************************************** > Dr. Joaquin Barroso-Flores > > Centro de Investigación en Polímeros > COMEX > Marcos Achar Lobatón 2 > Tepexpan, Mpo. de Acolman > Mexico > > Correos alternos: joaquin.barroso++gmail.com > jbarroso++cip.org > jbarrosof++comex.com.mx > > ********************************************************** > > > ______________________________________________________________________ > Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo > por $100 al mes. http://net.yahoo.com.mx -- Departamento de Quimica e-mail:qtabreu],[ci.uc.pt Faculdade de Ciencias e Tecnologia -o) da Universidade de Coimbra TEL:351 239 852080 / \ 3004-535 Coimbra FAX:351 239 827703 _\_v Portugal =============================================================================== "Independent hackers account for 28% of corporate computers intrusions; 29% of break-ins come from other corporations; 35% are the work of disgruntled employees." (source: Kessler) From owner-chemistry@ccl.net Sat Mar 3 13:13:01 2007 From: "David Gallagher gallagher.da]~[gmail.com" To: CCL Subject: CCL: NH4NO3 Structure Message-Id: <-33726-070303130230-20769-6XIs3LqWxGf1ZimdIfkx+w#%#server.ccl.net> X-Original-From: David Gallagher Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sat, 03 Mar 2007 08:59:24 -0800 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da[#]gmail.com] If you are using a gas phase calculation, then it is not unreasonable that the neutral species would be the lower energy form rather than the ions. If there is no kinetic barrier, then the system may rearrange to the lower energy structure during optimization. However, in a solvent field such as water, ions would become more stable. As an example, glycine is known to be more stable as the neutral form in the gas phase but the glycine zwitterion is more stable in water. When optimizing the NH4+ and NO3- ions using the COSMO solvent field for water with MOPAC2007, the ions remain separate and intact. Academics can download MOPAC free at mopac2007.com. David Gallagher CAChe Research At 01:16 PM 3/2/2007, Young Leh youngleh * gmail.com wrote: >Sent to CCL by: "Young Leh" [youngleh*|*gmail.com] >Dear CCLer, > >I have problem while optimizing the structure of NH4NO3. It looks >like no matter what my initial structure is, the structure always >ends up with CH3 & HNO3. Could somebody please provide me some >help on this, a xyz or pdb file will greatly help? > >Thanks all > >Young Leh