From owner-chemistry@ccl.net Thu Jun 15 09:32:00 2006 From: "MODREF modref2006^^^mmb.pcb.ub.es" To: CCL Subject: CCL: Announcement: Model Refinement Meeting; Barcelona 3-5 July Message-Id: <-31945-060614111156-5004-4RlLy+AQbCub5wbwZT6Myw _ server.ccl.net> X-Original-From: "MODREF " Date: Wed, 14 Jun 2006 11:11:52 -0400 Sent to CCL by: "MODREF " [modref2006],[mmb.pcb.ub.es] Meeting Announcement ******************************************************* Current challenges in computational structural biology: improving model refinement for functional predictions Barcelona, 3-5 July 2006 ******************************************************* Please, check the meeting's web page at: http://mmb.pcb.ub.es/MODREF2006 Thanks to its ability to generate usable models, computational chemistry has branched into many different biological applications. Nevertheless, the uncertainty associated with all molecular models is high. New refinement methods are clearly needed to upgrade these models to reliable predictions, which could be used with confidence both by experimentalist and further computational studies. The goal of the workshop is to share new views about computational refinement and theoretical approaches that will enable us to improve current low-resolution models and make better use of experimental structures. The scientific program, as it currently stands, follows: Opening lecture David T. Jones (University College London, UK) Current challenges in model refinement Alfonso Valencia CNIO, Madrid Ruben Abagyan The Scripps Research Institute, CA. USA Nick Furnham Univ. of Cambridge, UK Roland Dunbrack Fox Chase Cancer Center, PA. USA Xavier Salvatella Univ. of Cambridge, UK Improving structural models for systems of pharmacological interest Angel Ortiz CBM-CSIC, Madrid Max Totrov Molsoft, CA. USA Nils Weskamp Philipps-Universitt Marburg. Germany Experimental and theoretical models in the structural proteomics era Jeremy Smith Univ. Heidelberg, Germany Javier Sancho Univ. Zaragoza Miquel Pons Univ. Barcelona, IRB-PCB JM Sanchez Ruiz Univ. Granada Patrick Aloy IRB-PCB. ICREA. Barcelona Xavier Gomis-Rth IBMB - CSIC. Barcelona Pau Bernado Univ. Barcelona- PCB New trends in model refinement Modesto Orozco Univ. Barcelona, IRB-PCB, BSC Anna Tramontano Univ. La Sapienza. Roma Italy We will have great pleasure in welcoming you to Barcelona for the MODREF 2006 Workshop and we trust that you will enjoy it. The Organizing Committee From owner-chemistry@ccl.net Thu Jun 15 13:16:00 2006 From: "Yingbin Ge yingbin.ge%gmail.com" To: CCL Subject: CCL: MM parameters for Si-C-H-Cl system Message-Id: <-31946-060615130856-3486-11sWUjOLKIwfb47/2t4nGQ:_:server.ccl.net> X-Original-From: "Yingbin Ge" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 15 Jun 2006 11:11:10 -0500 MIME-Version: 1.0 Sent to CCL by: "Yingbin Ge" [yingbin.ge ~~ gmail.com] Hi there, I am using Tinker to deal with a Si-C-H-Cl system. Unfortunately it lacks a lot parameters such as those for Cl-Si-Cl bending, Cl-Si-C-Si torsion etc. Could anyone please help me with it? Thanks! -- Yingbin Ge, Ph. D. 207 Spedding Hall, Ames Lab, Iowa State University Ames, IA 50011 (Office Phone: 515-294-0540)