Title: Novel strategies for predicting protein interactions with application to structure-based drug design
Proteins and their interactions with ligands and other protein partners play critical roles in cellular functions. The ability to predict the structures of proteins and their complexes with ligands or protein partners is important to understand protein functions and to design drug molecules that can inhibit the function of a target protein (e.g., a crucial enzyme in bacteria or cancer cells). Protein interactions involve delicate interplay between multiple interactions, including electrostatic interactions, van der Waals interactions, solvent effect, and conformational entropic effect. Accurate determination of these complex and subtle interactions is challenging. Moreover, protein conformational changes pose further challenges for accurate prediction of protein interactions.
In my talk, I will present our recent development of algorithms on structure prediction for protein-ligand, protein-protein, protein-peptide and protein-RNA interactions. I will also present our recent applications of the methods to structure-based therapeutic design.