【大师讲坛】第232期：Computational Exploration of Mechanisms of Catalysis by Novel Enzymes

2024-10-30 09:00:00-10:30:00

霞光楼200号

In collaboration with the group of Yi Tang at UCLA, we have explored the use of Alfafold 2 and 3 protein folding predictions and QM and MD studies of mechanism and ligand binding to investigate how novel enzymes catalyze reactions. The Houk and Tang groups have studied a variety of enzymes that catalyze pericyclic reactions. These enzymes include well-studied enzymes such as chorismate mutase and a Diels-Alderase/[6+4]ase, SpnF. The former involves salt bridges, hydrogen-bonding, and pre-organization, while the latter involves primarily hydrophobic effects and preorganization. Two novel pericyclases discovered by the Tang group, BruB and Sdng, will be described here. The former involves a cascade of pericyclic reactions, while the latter involves covalent iminium catalysis. A new selective copper-dependent alkyl group chlorinase, ApnU, will also be discussed.

嘉宾介绍

Kendall N. Houk
美国国家科学院院士、中国科学院外籍院士

演讲主题：Computational Exploration of Mechanisms of Catalysis by Novel Enzymes

K. N. Houk received his Ph.D. at Harvard, working with R. B. Woodward on experimental tests of orbital symmetry selection rules. He has taught at Louisiana State University, the University of Pittsburgh, and UCLA since 1986. From 1988-1990, he was Director of the Chemistry Division of the National Science Foundation. He was the UCLA Saul Winstein Chair in Organic Chemistry from 2009-2021, and is now Distinguished Research Professor. Beginning as an experimental organic chemist, he evolved over his career into a theoretical and computational organic chemist, involved in collaborations with groups all over the world. He is an elected member of the US National and Chinese Academies of Science. He has more than 1500 publications.

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