"Computational Bio-Molecular Modeling and Analysis for Drug Discovery

Chandrajit Bajaj, 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 image and geometric processing algorithms to efficiently reconstruct spatially realistic structural models of target proteins, that are culpable in the spread of viral infections. Next, I shall introduce a new class of algebraic surface spline finite elements, and the use of irregular fast Fourier estimation methods in the very rapid computation of protein binding energetics, essential for drug screening analysis and discovery.