On October 21, 2015, with the invitation of Prof. WU Yundong, Prof. GAO Jiali from University of Minnesota (U.S.) & Jilin University (China) visited our school, talked and had lunch with some of our students especially those majored in theoretical & computational chemistry. Afterwards, he gave a lecture titled Protein (and water) Dynamics in the Dimer Dissociation of a Photoreceptor Protein from QM/MM Simulations.
 
Prof. Gao’s group has always dedicated in the development of theoretical and computational methods in the biomolecular processes. Of those novel methods, a multiscale density functional theory (MSDFT) based on a block-localized density functional theory (BLDFT) has been introduced by Gao’s group. MSDFT has got the advantage of including both dynamic (through DFT) and static (through VB theory) correlation effects, which is suitable for studying charge-transfer reactions and can overcome the defect of self-interaction errors in current approximate Kohn-Slam DFT method. By the way, the BLDFT method is versatile enough for analyzing conventional KS-results to provide insights into the chemical bonding properties. Based on their novel theories, the photo-dissociation mechanism of UVR8, also known as ultraviolent-B resistance 8 which is an UV-B sensing protein found in plants, has been studied by their group. The results reveal that a concerted coupled electron & proton transfer occurs in the excited state and a quick breaking of H-bonds happens between R286, D96 & D107. At the meantime, the water channel opens to release the water molecule. In the end, Prof. Gao summarized their achievements during the past few years and made a general outlook for their ongoing and upcoming work.
 
Prof. Gao Jiali studied at Beijing University, and his professional career follows graduate work at Purdue, postdoctoral research at Harvard, and faculty positions at the State University of New York at Buffalo and the University of Minnesota. He is currently L. I. Smith Professor of Chemistry and the Director of Graduate Studies for the Scientific Computation graduate program at Minnesota. He is a recipient of the Diract Medal from WATOC, the Albert Hofmann Centennial Prize and an IBM Faculty Fellowship. He has made important contributions for the development of combined QM/MM methods to study protein dynamics and enzyme catalysis.