Title: "Folding, Binding, Aggregation: a computational perspective"
Speaker: Dr. Yong Duan
Place: SMITH 108; Tuesday, 4:30pm


The transferability of all-atom physics-based molecular mechanics models allows direct applications in diverse areas such as protein folding, ligand binding, and, the latest, protein aggregation and assembly. Interesting insights on the protein folding mechanisms have been gained by molecular dynamics simulations of the folding processes of small proteins and peptides. A direct application of the knowledge is to help us to develop methods for protein structure prediction. In a closely related area, binding-induced conformational changes are often associated with protein functions. In the case of HPPK, a key enzyme in the folate biosynthetic pathway, binding of substrates are intimately linked to its dynamics. Enhanced knowledge on the binding process would facilitate the design of new antibiotics. In the case of HIV integrase, a key enzyme in the HIV life cycle and a potential drug target, the flexibility of the functionally significant loop plays key role in the enzymatic function. At the other end of the spectrum is the process of protein aggregation which has been linked to as many as forty types of human diseases, including type II diabetes. Simulations on the aggregation processes of small amyloidogenic peptides allowed us to study the structure and kinetics of amyloid formation.

(This is a candidate for the Bioinformatics COALESCE hires in the School of Science. To meet with the candidate, please contact RW Doerge at doerge@purdue.edu)

See http://www.stat.purdue.edu/~doerge/BIOINFORM.D/SPRING04/sem.html for a full scheule of BIOINFORMATICS SEMINARS.