From: chemistry-request at
To: chemistry-request at
Date: Tue May 30 06:08:34 2006
Subject: 06.07.03 Current challenges in computational structural biology: improving model refinement for functional predictions
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. 
Some of the issues that we will focus on are the treatment of solvent 
and conformational flexibility in docking and functional studies. 

Confirmed speakers:
Ruben Abagyan (The Scripps Research Institute, CA)
Roland Dunbrack (Fox Chase Cancer Center, PA)
Modesto Orozco (IRB-PCB, Barcelona)
Angel Ortiz (CBM-CSIC, Madrid)
Jos Manuel Snchez-Ruiz (Universidad de Granada) 
Javier Sancho (University of Zaragoza)
Jeremy Smith (University of Heidelbert, Germany)
Max Totrov (Molsoft, CA)
Anna Tramontano (University of Rome "La Sapienza", Italy)
Alfonso Valencia (CNIO, Madrid) 

Scientific Park Barcelona, Spain. 3-5 July 2007
Further information:
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