Abstract

The speaker will present a multistate density functional theory for the study of enzymatic reactions, with an emphasis on electron transfer and proton transfer reactions. The method relies on the partition of a molecular system into fragments such that the reactant and product diabetic states as well as other relevant valence bond-like configurations can be defined. The method will be applied to the photo dissociation mechanism of UVR8 dimer involving coupled electron and proton transfer processes and their effects on protein and solvent dynamics.

About the speaker

Prof Jiali Gao studied at Beijing University, and started his professional career at Harvard University. He was appointed an Assistant Professor at the State University of New York at Buffalo and is currently the L.I. Smith Professor of Chemistry at the University of Minnesota.

Prof Gao’s research focuses on the structure and properties of macromolecular systems. This includes the understanding of protein dynamics and enzyme catalysis, biomolecular interactions and assembly, and biophysical systems biology, as well as the development of quantum and classical mechanical methodologies. He is currently interested in the development of a fully quantum mechanical force field for biomolecular simulations and a multistate density functional theory for charge transfer processes.

Prof Gao received the Dirac Medal of the World Association of Theoretically Oriented Chemists in 2000 and the Albert Hofmann Centennial Prize by Organic Chemistry Institute of University of Zurich in 2006.

For attendees’ attention

The lecture is free and open to all. Seating is on a first come, first served basis.

HKUST Jockey Club Institute for Advanced Study
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