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个人简介

Academic Appointments 2017.01-present Professor, School of Pharmaceutical Sciences, Sun Yat-sen University, China 2011.11-2016.12 Associate Professor, School of Pharmaceutical Sciences, Sun Yat-sen University, China 2011.03-2011.10 Postdoctoral Fellow (Advisor: Prof. Yingkai Zhang) Institution of Chemistry, New York University 2010.12-2011.03 Research Assistant (Advisor: Prof. Zexing Cao) State Key Lab of Physical Chemistry of Solid Surfaces, Xiamen University, China Educational Qualifications 2002.09-2010.11 B.Sc. & Ph.D. (Advisor: Prof. Zexing Cao & Yingkai Zhang) Institution of Chemistry, Xiamen University, P.R. China.(2008.09-2010.09 Visiting Graduate Student, New York University, supported by China Scholarship Council)

研究领域

围绕萜类天然产物的化学空间、理化性质、生物合成、生物功能和生物活性等开展多尺度模拟研究,借助量子-经典(QM/MM)力学方法、分子动力学(MD)模拟、大数据挖掘和深度学习等策略,开发数据库和算法,解析酶催化等分子机制,并与实验合作开展蛋白活性改造和抑制剂设计。

近期论文

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S Zheng#, T Zeng#, C Li, B Chen, Connir W. Coley, Y Yang*, R Wu*. Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP. Nat Commun. 2022, doi: 10.1038/s41467-022-30970-9. T Zeng, B. Andes Hess, Jr, F Zhang, R Wu*. Bio-inspired Chemical Space Exploration of Terpenoids. Brief Bioinform. 2022, bbac197. doi: 10.1093/bib/bbac197. W Zha#, F Zhang#, J Shao, X Ma, J Zhu, P Sun, R Wu*, J Zi*. Rationally engineering santalene synthase to readjust the component ratio of sandalwood oil. Nat. Commun. 2022, 13, 2508. T Zeng#, Y Chen#, Y Jian, F Zhang, R Wu*. Chemotaxonomic Investigation of Plant Terpenoids with an Established Database (TeroMOL). New Phytol. 2022, 235, 662-673. M Liang#, F Zhang#, J Xu, X Wang, R Wu*, Z Xue*. A conserved mechanism affecting hydride shifting and deprotonation in the synthesis of hopane triterpenes as compositions of wax in oat. Proc. Natl. Acad. Sci. 2022, 119 (12) e2118709119. J Zhuang#, F Zhang#, X Tang, C Liu, M Huang, H Xie*, R Wu*. Insights into the Enzymatic Catalytic Mechanism of bCinS: The Importance of Protein Conformational Change. Catal. Sci. Technol. 2022, 12, 1651-1662. Y Wang#, H Xu#, J Zhou#, X Chen, Y Zhuang, W Liu, Celik E, G Chen, D Hu, H Gao, R Wu*, P Sun*, Dickschat JS*. Catalytic Role of Carbonyl Oxygens and Water in Selinadiene Synthase. Nat. Catal. 2022, 5, 128-135. W He#, D Liang#, K Wang, N Lv, H Diao, R Wu*. AromTool: Predict Aromatic Stacking Energy Using an Atomic Neural Network Model. Phys. Chem. Chem. Phys. 2021, 23, 16044-16052. Y Qiu, H Diao, Y Zheng, R Wu*. Multiscale Simulations on the Catalytic Plasticity of CYP76AH1. Front. Chem. 2021, 9, 689731. X Tang, F Zhang, T Zeng, W Li, S Yin*, R Wu*. Enzymatic Plasticity Inspired by the Diterpene Cyclase CotB2. ACS Chem. Biol. 2020, 15, 2820-2832. S Wu#, F Zhang#, W Xiong, Molnár I, J Liang, A Ji, Y Li, C Wang, S Wang, Z Liu*, R Wu*, L Duan*. An Unexpected Oxidosqualene Cyclase Active Site Architecture in the Iris tectorum Multifunctional α-Amyrin Synthase. ACS Catal. 2020, 10, 9515-9520. K Wang#, N Lyu#, H Diao, S Jin, T Zeng, Y Zhou*, R Wu*. GM-DockZn: A Geometry Matching based Docking Algorithm for Zinc Proteins. Bioinformatics. 2020, 36, 4004-4011. T Zeng#, Z Liu#, J Zhuang, Y Jiang, W He, H Diao, N Lv, Y Jian, D Liang, Y Qiu, R Zhang, F Zhang, X Tang, R Wu*. TeroKit: A Database-Driven Web Server for Terpenome Research. J Chem Inf Model. 2020, 60, 2082-2090. J Liang#, Y Huang#, Q Zhou#, Y Gao, Z Li, D Wu, S Yu, L Guo, Z Chen, L Huang, S Liang, X He*, R Wu*, H Luo*. Discovery and Optimization of α-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia. J. Med. Chem. 2020, 63, 3370−3380. H Diao#, N Chen#, K Wang, F Zhang, Y Wang*, R Wu*. Biosynthetic Mechanism of Lanosterol: A Completed Story. ACS Catal. 2020, 10, 2157-2168. F Zhang, T An, X Tang, J Zi*, H Luo*, R Wu*. Enzyme Promiscuity versus Fidelity in Two Sesquiterpene Cyclases (TEAS versus ATAS). ACS Catal. 2020, 10, 1470-1484. T Zeng#, Z Liu#, H Liu, W He, X Tang, L Xie, R Wu*. Exploring Chemical and Biological Space of Terpenoids. J Chem Inf Model. 2019, 59, 3667-3678. H Liu#, F Zhang#, K Wang, X Tang, R Wu*. Conformational dynamics and allosteric effect modulated by the unique zinc-binding motif in class IIa HDACs. Phys. Chem. Chem. Phys. 2019, 21, 12173-12183. Y Wang, F Zhang, H Diao, R Wu*. The Covalent Inhibition Mechanism of Antidiabetic Drugs--Vildagliptin vs Saxagliptin. ACS Catal. 2019, 9, 2292-2302. M Hu#, J Zhou#, W Luo, S Chen, Z Huang, R Wu*, J Tan*. Development of a Smart Fluorescent Sensor That Specifically Recognizes the c-MYC G-Quadruplex. Anal. Chem. 2019, 91, 2480~2487.

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