MULTISCALE MOLECULAR MODELING AND ANALYSIS FOR DRUG DISCOVERY
Chandrajit Bajaj
Human functional processes are mediated through complicated
biochemical and biophysical interactions amongst proteins, and other
biomolecules. Comprehensive models and analysis of these
interactions,
at multiple scales, 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 and signal processing
algorithms to efficiently construct adaptive, multi-resolution
structure models of target proteins, that are culpable in the spread of
viral infections. Next, I shall describe how the multi-resolution
structure models yield a hierarchy of models of protein-protein
interaction. Furthermore, I shall also explain the use of irregular
fast Fourier estimation methods in the very rapid computation analysis
of multiscale protein binding energetics, essential for drug screening
and discovery.
This is joint work with Rezaul Chowdhury, Albert Chen, Maysam
Moussalem, and Wenqi Zhao