Understanding Chemocatalysis and Biocatalysis by Mass Spectrometry and Computational Chemistry
Dr. Guijuan Cheng
Max-Planck-Institute für Kohlenforschung
Dr. Guijuan Cheng obtained her Bachelor degree from Huazhong University of Science and Technology in 2010, she then went to Peking University, where she got her PhD degree in 2015. She currently works at Max-Planck-Institute für Kohlenforschung as a post-doctor. Her research mainly focuses on mechanistic study of chemical reactions by using combined MS and computational method and QM/MM studies on enzymatic reactions.
Computational chemistry provides important tool for understanding the structures and properties of compounds and for elucidating mechanisms of chemocatalysis and biocatalysis. Mass spectrometry (MS) is especially useful in capturing transient reactive intermediates of reactions which offers useful information for mechanistic studies. Combined MS/DFT studies on Palladium-catalyzed meta-C-H activation and enantioselective C-H activation reactions will be presented in this lecture. The role of ligand, the C-H activation mechanism as well as the origin of meta selectivity and enantioselectivity will be discussed. In the second part, computational studies on boron-catalyzed deoxygenation and rearrangement reactions of terminal and internal diols will be introduced. The last part of this talk will show a theoretical study on Candida antarctic lipase B-catalyzed hydrolysis reactions using docking, molecular dynamics and QM/MM methods.
All are welcome！