报告题目：Computer Simulation of Enzymes and Analysis of Proteomes/Protein Sets（酶的计算机模拟和蛋白质组分析）
Professor, Department of Biochemistry & Cellular and Molecular Biology, University of Tennessee and UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory
In my talk, we will discuss some of our recent work on the applications of different computational approaches to study proteins. We will first show the results of molecular dynamic (MD) simulations with QM/MM potentials in understanding the catalytic mechanisms and substrate specificity of enzymes (in collaboration with experimentalists in some cases). The enzymes to be discussed include: (1) An unique Suv4-20 family of protein lysine methyltransferases (PKMTs) that generate di-methylated product (H4K20me2) based exclusively on the mono-methylated H4K20 substrate (H4K20me1) (published in JCTC, 2017); (2) Substrate specificity exploration of some other PKMTs (Scientific Report, 2017); (3) Ubiquitin-like NEDD8 transfer in RING E3-E2~nedd8-target Complex (JCIM, 2018); (4) biosynthesis of the (4S)-α-terpinyl cation from (3S)-linalyl diphosphate (LPP) catalyzed by (4S)-limonene synthase (Molecules: Special Issue in Free Energy Simulations, 2018). In addition, we will discuss how to use the method of protein structure prediction to understand some feature of important enzymes in plants and their function (Nature Communication, 2017). Furthermore, we will show a new approach for identification, interpretation and extraction of biological insights from proteomes and different protein sets (Int. J. Genomics, 2018).
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