Dr. Pengfei Li's Group at Loyola University Chicago

Facilitating Molecular Design through Developing Metal Ion Models

Metal ions are crucial to many biological processes such as enzymatic catalysis, electron transfer, and signal transduction. Computational modeling plays a more and more active role in scientific research nowadays. However, the mechanisms of many metal containing biomolecules are poorly understood and, furthermore, modeling metal ions in such systems is quite challenging. The Li research group will perform theoretical and computational studies at the interface of biochemistry and inorganic chemistry. The goals of my research group are to gain fundamental mechanistic insights on important metalloproteins and to apply our understanding to molecular design for catalytic, material, and biomedical purposes. To achieve these goals, we will develop accurate and efficient models as computational tools.