报告题目： Mechanisms of Metal-Dependent Decarboxylases from Quantum Chemical Calculations

报 告 人： Fahmi Himo教授

报告时间： 2021年10月25日（星期一）15:00-16:00

报告地点： 东三楼321会议室（报告人线上作报告）

邀 请 人： 廖荣臻教授

报告人简介： Fahmi Himo，博士，瑞典斯德哥尔摩大学有机化学系教授。1995年于瑞典斯德哥尔摩大学获得学士学位；2000年于瑞典斯德哥尔摩大学获得博士学位。2000-2002年在美国斯克利普斯研究所从事博士后研究。2002年起在瑞典皇家工学院理论化学系工作，先后任助理教授（2002-2005）和副教授（2005-2009）。2009年起任瑞典斯德哥尔摩大学有机化学系教授。Himo教授长期从事酶催化和均相催化理论与计算的研究，在金属酶、不对称催化、超分子催化反应机理和选择性等领域取得系列创新成果。Himo教授已在Chem. Rev., Acc. Chem. Res., J. Am. Chem. Soc.，Angew. Chem. Int. Ed.，Proc. Natl. Acad. Sci. USA等国际权威刊物上发表论文160余篇。获得Göran Gustafsson Award (Royal Swedish Academy of Sciences, 2011); Senior Research Position (Swedish Research Council, 2010); The Sven & Ebba-Christina Hagberg Prize (Royal Swedish Academy of Sciences, 2003)。组织“Challenges in Computational Homogeneous Catalysis”系列国际会议4次，共同组织“8th European Conference on Computational Chemistry”，“2012 President’s Meeting of the International Society of Quantum Biology and Pharmacology”等国际会议4次。

报告摘要： 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 value‐added 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.