The introduction of oxygen into biochemical processes has brought an evolutionary leap in the history of life, whereby the oxygenation mainly mediates by heme and nonheme enzymes, employing high-valent iron-oxo complexes to perform catalysis. Identification of the structure-reactivity relationship of such metalloenzymes and their biomimetics is still a formidable challenge in enzymatic bioinorganic chemistry. In this presentation, I will introduce the theoretical work by means of MD, QM/MM and DFT methods in the cytochrome P450 chemistry, biomimetic nonheme chemistry and the biomimetic chemistry in surface science. Two-state reactivity (TSR), proton-coupled electron transfer (PCET) and the metal-oxo and metal-oxidant chemistry will be emphasized.
Prof. Yong Wang was born in Anhui, China, in 1975. He received his B.Sc. degree in theoretical physics at Anhui University in 1999, his M.Sc. degree in atomic and molecular physics at Henan Normal University in 2002, and his Ph.D. degree (supervised by Prof. Keli Han) in physical chemistry at Dalian Institute of Chemical Physics, Chinese Academy of Sciences, in 2007. He then joined Shaik’s group as a Postdoctoral Fellow during 2007-2009. After winning “100-talent” of Dalian Institute of Chemical Physics, Chinese Academy of Sciences, he returned China and worked in Prof. Han’s group as an Associate Professor. In 2015, he moved to Lanzhou Institute of Chemical Physics to build his own group and in 2018, he joined Ningbo University as a Principle Investigator.
Prof. Wang’s interests are theoretical study of the structure-reactivity relationship of various oxidation reactions mediated by metalloenzymes and their biomimetics, by means of QM, QM/MM, and MD methods. He has issued more than 50 publications, which have been cited more than 1600 times. He was awarded by the Hebrew University the 2008-2009 Lady-Davis Postdoctoral Fellowship, “100-talent” of Dalian Institute of Chemical Physics in 2009. Now, he is the Associate Editor of the section of theoretical and computational chemistry in Frontiers in Chemistry, a journal with an SCI factor of 4.2.
Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai