Kendall N. Houk

美国国家科学院院士

中国科学院外籍院士

University of California, Los Angeles

报告时间：10 月 30 日 9:00-10:30

报告地点：化学化工学院霞光楼 200

邀请人：陈向洋 副教授

报告摘要

Computational Investigations of Mechanisms of Catalysis by Novel Enzymes In collaboration with the group of Yi Tang at UCLA, we have explored the use of AlphaFold 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.