Invited Lecture

Mechanisms of Metal-Dependent Decarboxylases from Quantum Chemical Calculations

Author:  Time:2021-10-20 16:42:06  Click:



Mechanisms of Metal-Dependent Decarboxylases from Quantum Chemical Calculations


Prof. Fahmi Himo


October 25, 2021(Monday) 15:00-16:00


Meeting Room 321, East 3 Building


Prof. Liao Rongzhen


Prof. Fahmi Himo is a professor of Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University. He has won many awards and honors, including the Sigrid Arrhenius Award, Sven & Ebba-Christina Hagberg Prize, and Goran Gustafsson Award. His research interests are enzyme catalysis and homogeneous catalysis.


Decarboxylases are of growing importance for biocatalytic applications, as they can be used in the synthesis of novel compounds of, e.g., pharmaceutical interest. They can also be employed in the reverse direction, providing a strategy to synthesize valueadded chemicals by CO2 fixation. A number of non-redox metal-dependent decarboxylases from the amidohydrolase superfamily have been demonstrated to have promiscuous carboxylation activities and have attracted great attention in the recent years. Quantum chemical calculations are today an extremely valuable tool for studying enzymatic reaction mechanisms. In this talk, we summarize our recent work on several metal-dependent decarboxylases, where we use the cluster approach to decipher the details of the reaction mechanisms, including elucidation of the identity of the metal cofactors and the origins of substrate specificity. The computational mechanistic studies provide insights that are important for the further modification and utilization of these enzymes in industrial processes.

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