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     COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
   AND THE SCHOOL OF PHYSICS, ASTRONOMY AND COMPUTATIONAL SCIENCES
                       (CSI 898-Sec 001)
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  Probabilistic Search Frameworks for Modeling Structures, Motions, 
          and Assembly of Protein Molecules

Amarda Shehu, Computer Science Department, George Mason University, Fairfax

Many search and optimization problems in computer science exhibit complex
high-dimensional non-linear solution spaces. Protein systems are ubiquitous
biological molecules characterized by such spaces. A fundamental issue in our
understanding of biology and treatment of disease concerns elucidating the
structures and motions that proteins employ for their biological function.
Doing so in silico involves searching for the protein
native/biologically-active state in the protein high-dimensional
conformational space and a continuous rugged energy surface associated with
this space.

This talk will present our latest work on novel and powerful computational
frameworks that enhance the sampling of biologically-active protein
conformations. In particular, novel probabilistic algorithms inspired from
robotics and evolutionary computing are introduced to handle the
high-dimensionality of the conformational space and ruggedness of the protein
energy landscape. Extensive applications on a growing diverse list of proteins
suggest the proposed efforts greatly enhance the sampling of the protein
conformational space and efficiently recover functionally-relevant
conformations. Applications include prediction of the native structure of a
protein chain, computation of the conformational ensembles associated with
diverse functional states of a protein, and assembly of rigid protein units
into oligomeric complexes. Interesting insight is obtained on how to tackle
the dimensionality challenge both in proteins and robotic articulated
mechanisms.

                      Monday, November 28, 2011
                               4:30 pm
                    Room 301, Research I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://cmasc.gmu.edu/seminar/schedule.html