Molecular recognition in proteins plays a key role in many biological processes. The ability to develop a consistent structural model and to quantify key interactions associated with the molecular recognition process are fundamental to improve our understanding of the structure-energy-function relationship of proteins and DNA. They can also provide the rational basis for computer-aided protein engineering and drug design that can be validated experimentally.
The main objectives of this research are: to develop physically consistent and reliable computational approaches and structural models for drug discovery; to evaluate the effect of sequence mutation to binding; and to rationally identify and design small peptides and small molecular inhibitors for therapeutic discovery and development. The computational effort focuses on a variety of protein and DNA drug targets including cardiac troponin, viral enzymes, kinases, beta lactamases, efflux pumps, GPCRs, and DNA quadruplexes that are important for the treatment of AIDS, bacterial infection, cancer, diabetes, inflammation, pain, and cardiovascular disease.