QM and QM/MM Studies of Selectivities in Metalloenzymes

QM and QM/MM Studies of Selectivities in Metalloenzymes
Date & Time: 
Tuesday, June 11, 2019 - 15:00 to 16:00
Rong-Zhen Liao, Huazhong University of Science and Technology
Room 264, Geography Building, Zhongbei Campus, East China Normal University


The understanding of the catalytic function of enzymes at an atomistic level is of both fundamental and practical interest. Quantum-chemical calculations have been shown to be a complement and alternative to experimental studies in elucidating the reaction mechanism and selectivities of metalloenzymes, for example, acetylene hydratase, formaldehyde ferredoxin oxidoreductase, benzoyl-CoA epoxidase, aldoxime dehydratase, fosfomycin resistance protein A, tetrachloroethylene reductive dechlorinase, quercetin 2,4-dioxygenase, and Benzoyl-Coenzyme A Reductase. For these enzymes, the calculations are able to rationalize the reactivity and explain the various selectivities, including chemoselectivity, regioselectivity, stereoselectivity, metal preference (W vs Mo), and oxidation state preference (Fe2+ vs Fe3+).


Rong-Zhen Liao obtained his B.Sc. degree from Beijing Normal University in 2005 and his Ph.D. degree from Stockholm University in 2010. After postdoctoral studies at the Max-Planck-Institut für Kohlenforschung (with Prof. Walter Thiel) and Stockholm University (with Prof. Per Siegbahn), he was directly appointed as a full professor at the Huazhong University of Science and Technology in 2015. His research interests lie in the modeling of enzyme catalysis and homogeneous artificial water oxidation by using quantum chemical methods.


Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai