[Cisc662010_fa08] Interesting seminars this week

Michela Taufer taufer at cis.udel.edu
Mon Sep 8 15:08:45 EDT 2008


The Computer and Information Sciences Department and the Chemistry  
Department at the University of Delaware are hosting two special  
seminars on September 10, 2008 presenting computational science  
research at two major U. S. Army Research Laboratories in the region.

- Sep 10, 2008 at 10AM, 219 Brown Lab
Calculation of Absolute Binding Affinities of Protein-Ligand Complexes
Speaker: Michael S. Lee
Computational and Information Sciences Directorate, U. S. Army  
Research Laboratory and Integrated Toxicology Division, U. S. Army  
Medical Research Institute of Infectious Diseases

- Sep 10, 2008 at 1:25AM, 113 Smith Hall
Asymmetric Core Computing Research at the Army Research Laboratory
Speaker: Dale Shires
U.S. Army Research Laboratory - Advanced Computing and Computational  
Sciences Division

More about the two seminars below.

For further information please contact:
Michela Taufer (CIS) taufer at udel.edu
Sandeep Patel (Chemistry Dept.) spatel at mail.chem.udel.edu

Regards,

Michela and Sandeep


Calculation of Absolute Binding Affinities of Protein-Ligand Complexes
Speaker: Michael S. Lee
Computational and Information Sciences Directorate, U. S. Army  
Research Laboratory and Integrated Toxicology Division, U. S. Army  
Medical Research Institute of Infectious Diseases
Date, Time, and Location: Sep 10, 2008 at 10AM, 219 Brown Lab

One of our current research interests is computational drug design of  
small molecule therapeutics against bacteria and viruses. We are  
developing computational methods to accurately evaluate the binding  
strengths of molecules to a protein in a host or pathogen. The goal is  
to reduce the number of molecules that would have to be synthesized  
and tested experimentally. The computational process entails  
calculating the free energy necessary to pull a ligand out of the  
binding site of the protein through a series of simultaneous  
simulations along a pulling path. The results from each simulation are  
combined to produce a single potential of mean force curve and an  
estimate of the binding affinity. I will present results for some of  
the protein-ligand complexes that we have looked at so far.


Asymmetric Core Computing Research at the Army Research Laboratory
Speaker: Dale Shires
U.S. Army Research Laboratory - Advanced Computing and Computational  
Sciences Division
Date, Time and Location: Sep 10, 2008 at 1:25PM, 113 Smith Hall

Computational scientists have relied for years on performance gains in  
commodity processors that track Moore’e empirical law to field faster  
and faster computing solutions.  However, fundamental performance  
limits of mapping algorithms to a fixed von Neumann architecture and  
questions about the longevity of Moore’s law based on physical  
restrictions in CMOS manufacturing technologies are causing  
fundamental changes in the field of high performance computing.   
Recognizing this changing landscape, the Army Research Laboratory  
(ARL) has established an “Advanced Computing Strategic Technology  
Initiative” to assess how emerging hardware and software development  
paradigms can be used to their fullest potential.  This presentation  
will discuss the Asymmetric Core Computing Laboratory being  
established at ARL where we investigate Field Programmable Gate Arrays  
(FGPAs), multi-core processors, general-purpose Graphics Processing  
Units (GPUs) and heterogeneous systems such as the CELL processor.   
Our goal is to combine these asymmetric computing capabilities of the  
various cores into an integrated solution for various projects.   
Motivation and background will be discussed along with research issues  
and successes to-date.
__________________________________________________

Michela Taufer

Assistant Professor
Department of Computer and Information Sciences
University of Delaware

Phone: (302) 831 0071
Fax: (302) 831 8458
E-Mail: taufer at acm.org
URL: http://www.cis.udel.edu/~taufer
GCLab: http://gcl.cis.udel.edu
D at H: http://docking.cis.udel.edu

__________________________________________________







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