Geometry, Signal Processing, Visualization for Modeling Bio-Molecular Interactions

Professor Chandra Bajaj

(University of Texas, Austin)

The rapid proliferation of structural molecular data of the living cell in recent decades accelerates the need for adequate computational analytics to represent, manipulate and analyze these in ways that maximize their scientific utility.
Biologically active molecules (proteins, nucleic acids, and their combination in macromolecular complexes) have distinct three-dimensional structures that match and fit, and thereby determine their behavior and interactions with other molecules within their native cellular environment.
Moreover, in order to successfully apply molecular structural information in areas such as drug discovery, and disease therapy, one must also be able to take into account energetic factors such as molecular electrostatic potentials and hydrophobicity in their native solvated environments, for more comprehensive biomolecular interactions.

In this talk I shall cover several geometric, signal processing and computational analysis algorithms that are required to support both the structural elucidation of atomic and quasi-atomic models of macromolecules from electron microscopy, and the verification, validation and visualization of flexible and dynamic models of bio-molecular and macromolecular interactions.
Monday 5th June 2006, 12:00
407, SmallTalk Room
Department of Computer Science