Through computational analysis of molecular structures, we seek to
understand how proteins fold, recognize, and bind to other molecules.
This knowledge is used for modeling protein structures and designing
inhibitors, in collaboration with computer scientists, chemists, molecular biologists, and physicians. Our focus is on decoding the factors contributing to the
specificity of protein-ligand interactions, including chemistry, flexibility,
and solvation. This enables our development of new approaches for modeling
protein and ligand flexibility and performing high-throughput screening for
inhibitor discovery.
Leslie A. Kuhn, Lab Director