Project abstract for group shamyy

Computational Studies of Molecular Recognition Processes

Molecular recognition in proteins plays a key role in many biological processes. The ability to quantify consistently and reliably the association free energy is fundamental to enhance our understanding of the energetic basis governing protein functions. It can also provide a rational model for computer-aided protein engineering and drug design that can be tested and validated with experimental observations.

The main objectives of this research are: to develop physically consistent and reliable computational approaches and structural models to evaluate the absolute binding energy that is consistent with experimental observations; to evaluate the effect of sequence mutation to binding; and to rationally design proteins and potent inhibitors for therapeutic discovery and development. The computational effort focuses on a variety of protein drug targets including cardiac troponin, HIV viral enzymes, cancer related kinases, beta lactamases and efflux pumps that are important for the treatment of AIDS, bacterial infection, cancer, and cardiovascular disease. 

A bibliography of this group’s publications acknowledging MSI is attached.