报告题目：QM/MM Computational Studies of Enzymatic Catalysis: Towards the Design of New Biocatalysts
报 告 人：Vicente Moliner（Universitat Jaume I, Spain）
V. Moliner graduated in Chemistry from the University of Valencia in 1988. He received his doctorate from the University Jaume I in 1993, under the direction of Prof. J. Andrés. He carried out a post-doctoral study with Prof. I. H. Williams at the University of Bath during the period 1996-1997. He obtained the position of Associated Professor in 1998 and that of Full Professor in 2009, both at the University Jaume I. He has published 1 book, 8 book chapters and 184 articles in research journals, including 1 Nature Chemistry, 1 Nature Commun. 26 J. Am. Chem. Soc., 3 Proc. Nat. Acad. Sci. USA, 6 Angew. Chem., 2 Chem. Soc. Rev.. He has organized two international congresses (Isotopes 2007, Benicassim, and CECAM 2014, Paris). He is member of the editorial board of Arch. Biochem. Biophys. and Int. J. Mol. Sci., guest editor of three issues of different journals (Arch. Biochem. Biophys.; Phys. Chem. Chem. Phys.; and Frontiers in Chemistry) and co-editor of a book edited by the British Royal Society of Chemistry (“Simulating Enzyme Reactivity”). He received the Spanish Royal Society of Chemistry Excellence in Research Award in 2019.
We will focus in this communication on aspects such as the controversial debate on whether protein dynamics are linked to the chemical reaction step, the role of the quantum tunelling and the electrostatic effects contributions to catalysis, or the relevance of compression effects in enzymatic methyl transfer reactions. The information acquired from studies of enzyme catalyzed reactions can be exploited by industry since enzymes are able to perform difficult synthetic reactions without the need of extreme temperatures, high pressures or toxic chemicals. In addition, the detailed knowledge of enzymatic processes at molecular level can be the bedrock in the design of new drugs. Recent results obtained in our laboratory in these different lines of research will be summarized in this talk.