Prof. Dr. Bajaj: Efficient Computations for Drug Discovery

Sep 23, 2009 | 02:15 PM

Location
os_bajaj
Prof. Dr. Bajaj: Efficient Computations for Drug Discovery
Prof. Dr. Chandrajit Bajaj, Center for Computational Visualization, University of Texas at Austin

Human functional processes are mediated through complicated biochemical and biophysical interactions amongst proteins, and other biomolecules. A comprehensive computational model and analysis of these interactions,  provide important clues for developing therapeutic interventions related to infections and disease. In this two part talk I shall first describe a combination of geometric algorithms to efficiently construct algebraic spline models of target protein structures, that are culpable in the spread of viral infections. Next, I shall present the use of a fast neighborhood data structure called Dynamic Packing Grids (DPG), and the use of non-uniform fast Fourier estimation methods in the very rapid computation of protein binding energetics, essential for drug screening analysis and discovery.

Time & Location

Sep 23, 2009 | 02:15 PM

Arnimallee 6, 14195 Berlin, Raum 108/109