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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS        
                   School of Computational Sciences	
                           (CSI 898-Sec 001) 
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         Computational Geometry of Molecular Structure
                         Iosif Vaisman
      School of Computational Sciences, George Mason University

Methods of computational geometry provide a robust and effective approach
to studying topology and architecture of molecular systems (including
biological macromolecules and molecular assemblies). In this approach a
molecule or molecular system is represented by the set of points in
three-dimensional space, where each point designate an atom or a site
(group of atoms). The Delaunay tessellation of such a set of points
generates an aggregate of space-filling irregular tetrahedra, or Delaunay
simplices. The vertices of each simplex define objectively four nearest
neighbor atoms and the collection of all simplices describes the topology
of a molecular system. Results of statistical analysis of geometrical and
compositional properties of the Delaunay simplices are used to
characterize structure and connectivity of the molecular system and to
correlate chemical composition with the three-dimensional molecular
architecture. Application of computational geometry methods to liquid
water and proteins is discussed.

                       Monday, November 5, 2001
                               4:30 pm
                       Room 206, Science & Tech. I

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