Kavraki Lab

We develop computational tools on high-performance systems to model protein structure and function, understand bimolecular interactions, develop new drugs, and help analyze, in the long run, the molecular machinery of the cell. We integrate sequence information with three-dimensional structural information to capture, represent and exploit relevant molecular motion. Of particular interest are the identification of three-dimensional functional motifs in protein databases, metabolic pathways, docking of flexible molecules to flexible receptors, computer-assisted drug discovery, the characterization and analysis of protein motion, protein folding, and the compact representation and understanding of structural changes in large biomolecular machines. Below are brief descriptions of some past and current projects.

Functional annotation of proteins [related publications]

Proteins and drugs [related publications]

Metabolic networks [related publications]

Other biomedical computing [related publications]

Fundamentals of protein modeling [related publications]