Multiscale Modeling on Metalloenzymes: Insights Beyond Experiments

Multiscale Modeling on Metalloenzymes: Insights Beyond Experiments
Date & Time: 
Wednesday, January 16, 2019 -
14:00 to 15:00
Binju Wang, Xiamen University
Room 264, Geography Building, Zhongbei Campus, East China Normal University


The mechanisms for dioxygen activation by metalloenzymes have attracted numerous studies in the last several decades. Upon generation of a variety of metal-oxygen intermediates from O2 activation, a vast range of oxidative transformations can be carried out by metalloenzymes. For instance, cytochrome P450s utilize an oxoiron (IV) porphyrin cation radical species (Cpd I) to mediate various C-H functionalization reactions, while the lytic polysaccharide monooxygenases (LPMOs) tends to use an Cu(II)- oxyl species for the degradation of polysaccharides such as chitin and cellulose. In most of these catalysis, additional electrons from external reducants are required to activate or reduce O2 molecule. In this presentation, I will introduce our recent work on metalloenzymes by means of multiscale modeling, including MD, QM/MM and ab initial QM/MM MD simulations. We will reveal how metalloenzymes utilize O2 and H2O2 co-substrate for various oxidative transformations and how protein environment controls the reactivity of key intermediate.


Dr. Binju Wang obtained his Ph.D. degree under the supervision of Prof. Zexing Cao in Xiamen University in 2012. Then, He joined the group of Prof. Sason Shaik in Hebrew University in Israel, as a Postdoctoral Fellow. In September 2016, he moved to the group of Prof. Carme Rovira in University of Barcelona, as a Postdoctoral Fellow. In October 2018, he started his independent research in Xiamen University. His research interests focus on multiscale modeling on metalloenzymes, especially O2 and H2O2 activation by Fe and Cu-containing enzymes, electron transfer-related processes and design of metalloenzymes toward a biological catalysis. He has coauthored 30 SCI papers (e.g. JACS, Angew. Chem. Int. Ed., Nat. Commun., ACS Catal., Chem. Sci.).

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