報(bào)告題目： Mechanisms of Metal-Dependent Decarboxylases from Quantum Chemical Calculations
報(bào) 告 人： Fahmi Himo教授
報(bào)告時(shí)間： 2021年10月25日（星期一）15:00-16:00
報(bào)告地點(diǎn)： 東三樓321會議室（報(bào)告人線上作報(bào)告）
邀 請 人： 廖榮臻教授
報(bào)告人簡介： Fahmi Himo，博士，瑞典斯德哥爾摩大學(xué)有機(jī)化學(xué)系教授。1995年于瑞典斯德哥爾摩大學(xué)獲得學(xué)士學(xué)位；2000年于瑞典斯德哥爾摩大學(xué)獲得博士學(xué)位。2000-2002年在美國斯克利普斯研究所從事博士后研究。2002年起在瑞典皇家工學(xué)院理論化學(xué)系工作，先后任助理教授（2002-2005）和副教授（2005-2009）。2009年起任瑞典斯德哥爾摩大學(xué)有機(jī)化學(xué)系教授。Himo教授長期從事酶催化和均相催化理論與計(jì)算的研究，在金屬酶、不對稱催化、超分子催化反應(yīng)機(jī)理和選擇性等領(lǐng)域取得系列創(chuàng)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等國際權(quán)威刊物上發(fā)表論文160余篇。獲得G?ran 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)。組織“Challenges in Computational Homogeneous Catalysis”系列國際會議4次，共同組織“8th European Conference on Computational Chemistry”，“2012 President’s Meeting of the International Society of Quantum Biology and Pharmacology”等國際會議4次。
報(bào)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.
