计算酶学；生物催化；酶构象动力学；人工酶设计

   

070304-物理化学
086000-生物与医药
071010-生物化学与分子生物学

酶催化理论
酶理性设计

2009-09--2014-06   山东大学   研究生，理学博士
2005-09--2009-06   长春理工大学   本科，理学学士

   

2021-02~现在, 中国科学院天津工业生物技术研究所, 研究员，课题组长
2019-01~2020-11,瑞典斯德哥尔摩大学, 研究科学家
2014-08~2018-12,瑞典斯德哥尔摩大学, 博士后

   

[1] Xiang Sheng, Himo, Fahmi. The Quantum Chemical Cluster Approach in Biocatalysis. Accounts of chemical research[J]. 2023, 56(8): 938-947, https://pubs.acs.org/doi/full/10.1021/acs.accounts.2c00795.
[2] Meng, Dongdong, Liu, Meixia, Su, Hao, Song, Haiyan, Chen, Lijie, Li, Qiangzi, Liu, Yanan, Zhu, Zhiguang, Liu, Weidong, Sheng, Xiang, You, Chun, Zhang, Job. Coenzyme Engineering of Glucose-6-phosphate Dehydrogenase on a Nicotinamide-Based Biomimic and Its Application as a Glucose Biosensor. ACS CATALYSIS[J]. 2023, 13(3): 1983-1998, http://dx.doi.org/10.1021/acscatal.2c04707.
[3] Yu Li, Peiyuan Yao, Shiqing Zhang, Jinhui Feng, Hao Su, Xiangtao Liu, Xiang Sheng, Qiaqing Wu, Dunming Zhu, Yanhe Ma. Creating a new benzaldehyde lyase for atom-economic synthesis of chiral 1,2,4-butanetriol and 2-aminobutane-1,4-diol from formaldehyde. CHEM CATALYSIS. 2023, 3(1): http://dx.doi.org/10.1016/j.checat.2022.11.006.
[4] Chen, Fuqiang, Zhao, Yipei, Zhang, Chenghua, Wang, Wei, Gao, Jian, Li, Qian, Qin, Huimin, Dai, Yujie, Liu, Weidong, Liu, Fufeng, Su, Hao, Sheng, Xiang. A Combined Computational-Experimental Study on the Substrate Binding and Reaction Mechanism of Salicylic Acid Decarboxylase. CATALYSTS[J]. 2022, 12(12): [5] Yingying Jiang, Ge Qu, Xiang Sheng, Feifei Tong, Zhoutong Sun. Unraveling the mechanism of enantio-controlling switches of an alcohol dehydrogenase toward sterically small ketone. Catalysis Science & Technology[J]. 2022, 12(6): 1777-1787, https://pubs.rsc.org/en/content/articlelanding/2022/cy/d2cy00031h/unauth.
[6] Chenlin Lu, Basudev Maity, Xue Peng, Nozomi Ito, Satoshi Abe, Xiang Sheng, Takafumi Ueno, Diannan Lu. Design of a gold clustering site in an engineered apo-ferritin cage. COMMUNICATIONS CHEMISTRY[J]. 2022, 5(1): 1-11, http://dx.doi.org/10.1038/s42004-022-00651-1.
[7] Li, Yuanying, Zhang, Pengpeng, Sun, Zhoutong, Li, Huanhuan, Ge, Ran, Sheng, Xiang, Zhang, Wuyuan. Peroxygenase-Catalyzed Selective Synthesis of Calcitriol Starting from Alfacalcidol. ANTIOXIDANTS[J]. 2022, 11(6): http://apps.webofknowledge.com/CitedFullRecord.do?product=UA&colName=WOS&SID=5CCFccWmJJRAuMzNPjj&search_mode=CitedFullRecord&isickref=WOS:000817441100001.
[8] Xuanzhong Liu, Zhenbo Yuan, Hao Su, Xiaodong Hou, Zhiwei Deng, Huibin Xu, Baodang Guo, Dejing Yin, Xiang Sheng, Yijian Rao. Molecular Basis of the Unusual Seven-Membered Methylenedioxy Bridge Formation Catalyzed by Fe (II)/α-KG-Dependent Oxygenase CTB9. ACS Catalysis[J]. 2022, 12(6): 3689-3699, https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04627.
[9] Sang, Xianke, Tong, Feifei, Zeng, Zhigang, Wu, Minghu, Yuan, Bo, Sun, Zhoutong, Sheng, Xiang, Qu, Ge, Alcalde, Miguel, Hollmann, Frank, Zhang, Wuyuan. A Biocatalytic Platform for the Synthesis of Enantiopure Propargylic Alcohols and Amines. ORGANIC LETTERS[J]. 2022, 24(23): 4252-4257, http://dx.doi.org/10.1021/acs.orglett.2c01547.
[10] Yijie Dong, Tang Li, Shiqing Zhang, Joaquin Sanchis, Heng Yin, Jie Ren, Xiang Sheng, Guangyue Li, Manfred T. Reetz. Biocatalytic Baeyer–Villiger Reactions: Uncovering the Source of Regioselectivity at Each Evolutionary Stage of a Mutant with Scrutiny of Fleeting Chiral Intermediates. Acs Catalysis[J]. 2022, 12(6): 3669-3680, https://pubs.acs.org/doi/abs/10.1021/acscatal.2c00415.
[11] Kaiheng Zhang, Xiang Sheng, Luca Deiana, Erik Svensson Grape, A. Ken Inge, Fahmi Himo, Armando Córdova. Solvent Dependency in Stereoselective δ-Lactam Formation of Chiral α-Fluoromalonate Derivatives: Stereodivergent Synthesis of Heterocycles with Fluorine Containing Stereocenters Adjacent to Tertiary Stereocenters. Advanced Synthesis and Catalysis[J]. 2022, 364(5): 958-965, https://onlinelibrary.wiley.com/doi/10.1002/adsc.202101404.
[12] Mario Prejan, Xiang Sheng, Fahmi Himo. Computational Study of Mechanism and Enantioselectivity of Imine Reductase from Amycolatopsis orientalis. CHEMISTRYOPEN[J]. 2022, 11(1): n/a-n/a, https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/open.202100250.
[13] Haicheng Liu, Santosh Panjikar, Xiang Sheng, Yushi Futamura, Chenghua Zhang, Nana Shao, Hiroyuki Osada, Hongbin Zou. β-Methyltryptamine Provoking the Crucial Role of Strictosidine Synthase Tyr151-OH for Its Stereoselective Pictet− Spengler Reactions to Tryptoline-type Alkaloids. ACS Chemical Biology[J]. 2022, 17(1): 187-197, https://pubs.acs.org/doi/abs/10.1021/acschembio.1c00844.
[14] Liu, Na, Wu, Lian, Feng, Jinhui, Sheng, Xiang, Li, Jian, Chen, Xi, Li, Jianjiong, Liu, Weidong, Zhou, Jiahai, Wu, Qiaqing, Zhu, Dunming. Crystal Structures and Catalytic Mechanism of l-erythro-3,5-Diaminohexanoate Dehydrogenase and Rational Engineering for Asymmetric Synthesis of beta-Amino Acids. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2021, 60(18): 10203-10210, https://www.webofscience.com/wos/woscc/full-record/WOS:000632027800001.
[15] Hofer, Gerhard, Sheng, Xiang, Braeuer, Simone, Payer, Stefan E, Plasch, Katharina, Goessler, Walter, Faber, Kurt, Keller, Walter, Himo, Fahmi, Glueck, Silvia M. Metal Ion Promiscuity and Structure of 2,3-Dihydroxybenzoic Acid Decarboxylase of Aspergillus oryzae. CHEMBIOCHEM[J]. 2021, 22(4): 652-656, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7894528/.
[16] Sheng, Xiang, Himo, Fahmi. Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL[J]. 2021, 19: 3176-3186, http://dx.doi.org/10.1016/j.csbj.2021.05.044.
[17] Xiang Sheng, Fahmi Himo. Computational Study of Pictet–Spenglerase Strictosidine Synthase: Reaction Mechanism and Origins of Enantioselectivity of Natural and Non-Natural Substrates. Acs Catalysis[J]. 2020, 10(22): 13630-13640, https://pubs.acs.org/doi/abs/10.1021/acscatal.0c03758.
[18] Xiang Sheng, Masoud Kazemi, Anna Żądło-Dobrowolska, Wolfgang Kroutil, Fahmi Himo. Mechanism of Biocatalytic Friedel-Crafts Acylation by Acyltransferase from Pseudomonas protegen. ACS Catal.[J]. 2020, 10(1): 570-577, https://pubs.acs.org/doi/abs/10.1021/acscatal.9b04208.
[19] Sheng, Xiang, Shalkouhi, Masoud Kazemi, Planas, Ferran, Himo, Fahmi. Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology. ACS CATALYSIS[J]. 2020, 10(11): 6430-6449, https://pubs.acs.org/doi/10.1021/acscatal.0c00983.
[20] Xiang Sheng, Fahmi Himo. Mechanism of 3-Methylglutaconyl CoA Decarboxylase AibA/AibB: Pericyclic Reaction vs. Direct Decarboxylation. Angew. Chem. Int. Ed.[J]. 2020, 132(51): 23173-23177, https://onlinelibrary.wiley.com/doi/10.1002/anie.202008919.
[21] Sheng, Xiang, Himo, Fahmi. Enzymatic Pictet-Spengler Reaction: Computational Study of the Mechanism and Enantioselectivity of Norcoclaurine Synthase. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2019, 141(28): 11230-11238, [22] Sheng, Xiang, Hou, Qianqian, Liu, Yongjun. Computational evidence for the importance of lysine carboxylation in the reaction catalyzed by carboxyl transferase domain of pyruvate carboxylase: a QM/MM study. THEORETICAL CHEMISTRY ACCOUNTS[J]. 2019, 138(1): 17-, https://link.springer.com/article/10.1007/s00214-018-2408-8.
[23] Kazemi, Masoud, Sheng, Xiang, Himo, Fahmi. Origins of Enantiopreference of Mycobacterium smegmatis Acyl Transferase: A Computational Analysis. CHEMISTRY-A EUROPEAN JOURNAL[J]. 2019, 25(51): 11945-11954, http://dx.doi.org/10.1002/chem.201902351.
[24] Sheng, Xiang, Pasch, Katharina, Payer, Stefan E, Ertl, Claudia, Hofer, Gerhard, Keller, Walter, Braeuer, Simone, Goessler, Walter, Glueck, Silvia M, Himo, Fahmi, Faber, Kurt. Reaction Mechanism and Substrate Specificity of Iso-orotate Decarboxylase: A Combined Theoretical and Experimental Study. FRONTIERSINCHEMISTRY[J]. 2018, 6: 608-, https://doaj.org/article/a3bc9e51c597415cb3ee1b461f132f52.
[25] Kazemi, Masoud, Sheng, Xiang, Kroutil, Wolfgang, Himo, Fahmi. Computational Study of Mycobacterium smegmatis Acyl Transferase Reaction Mechanism and Specificity. ACS CATALYSIS[J]. 2018, 8(11): 10698-10706, http://dx.doi.org/10.1021/acscatal.8b03360.
[26] Planas, Ferran, Sheng, Xiang, McLeish, Michael J, Himo, Fahmi. A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism. FRONTIERS IN CHEMISTRY[J]. 2018, 6: 205-, https://doaj.org/article/82cf464a5ecc4abd8f9d1133b53ed0ae.
[27] Payer, Stefan E, Sheng, Xiang, Pollak, Hannah, Wuensch, Christiane, Steinkellner, Georg, Himo, Fahmi, Glueck, Silvia M, Faber, Kurt. Exploring the Catalytic Promiscuity of Phenolic Acid Decarboxylases: Asymmetric, 1,6-Conjugate Addition of Nucleophiles Across 4-Hydroxystyrene. ADVANCED SYNTHESIS & CATALYSIS[J]. 2017, 359(12): 2066-2075, https://www.webofscience.com/wos/woscc/full-record/WOS:000403567500006.
[28] Su, Hao, Sheng, Xiang, Zhu, Wenyou, Ma, Guangcai, Liu, Yongjun. Mechanistic Insights into the Decoupled Desaturation and Epoxidation Catalyzed by Dioxygenase AsqJ Involved in the Biosynthesis of Quinolone Alkaloids. ACS CATALYSIS[J]. 2017, 7(8): 5534-5543, https://www.webofscience.com/wos/woscc/full-record/WOS:000407309100072.
[29] Xiang Sheng, Yury Patskovsky, Anna Vladimirova, Jeffrey B Bonanno, Steven C Almo, Fahmi Himo, Frank M Raushel. Mechanism and Structure of γ-Resorcylate Decarboxylase. BIOCHEMISTRY[J]. 2017, 57(22): 3167-3175, https://pubs.acs.org/doi/abs/10.1021/acs.biochem.7b01213.
[30] Payer, Stefan E, Marshall, Stephen A, Baerland, Natalie, Sheng, Xiang, Reiter, Tamara, Dordic, Andela, Steinkellner, Georg, Wuensch, Christiane, Kaltwasser, Susann, Fisher, Karl, Rigby, Stephen E J, Macheroux, Peter, Vonck, Janet, Gruber, Karl, Faber, Kurt, Himo, Fahmi, Leys, David, PavkovKeller, Tea, Glueck, Silvia M. Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2017, 56(44): 13893-13897, https://www.webofscience.com/wos/woscc/full-record/WOS:000413314800066.
[31] Sheng, Xiang, Zhu, Wen, Huddleston, Jamison, Xiang, Dao Fen, Raushel, Frank M, Richards, Nigel G J, Himo, Fahmi. A Combined Experimental-Theoretical Study of the LigW-Catalyzed Decarboxylation of 5-Carboxyvanillate in the Metabolic Pathway for Lignin Degradation. ACS CATALYSIS[J]. 2017, 7(8): 4968-4974, https://www.webofscience.com/wos/woscc/full-record/WOS:000407309100006.
[32] Sheng, Xiang, Himo, Fahmi. Theoretical Study of Enzyme Promiscuity: Mechanisms of Hydration and Carboxylation Activities of Phenolic Acid Decarboxylase. ACS CATALYSIS[J]. 2017, 7(3): 1733-1741, http://dx.doi.org/10.1021/acscatal.6b03249.
[33] Su, Hao, Sheng, Xiang, Liu, Yongjun. Exploring the substrate specificity and catalytic mechanism of imidazolonepropionase (HutI) from Bacillus subtilis. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2016, 18(40): 27928-27938, https://www.webofscience.com/wos/woscc/full-record/WOS:000385180600025.
[34] Su, Hao, Sheng, Xiang, Liu, Yongjun. Insights into the catalytic mechanism of N-acetylglucosaminidase glycoside hydrolase from Bacillus subtilis: a QM/MM study. ORGANIC & BIOMOLECULAR CHEMISTRY[J]. 2016, 14(13): 3432-3442, https://www.webofscience.com/wos/woscc/full-record/WOS:000372795900012.
[35] Sheng, Xiang, Lind, Maria E S, Himo, Fahmi. Theoretical study of the reaction mechanism of phenolic acid decarboxylase. FEBS JOURNAL[J]. 2015, 282(24): 4703-4713, http://dx.doi.org/10.1111/febs.13525.
[36] Sheng, Xiang, Liu, Yongjun. A QM/MM study of the catalytic mechanism of nicotinamidase. ORGANIC & BIOMOLECULAR CHEMISTRY[J]. 2014, 12(8): 1265-1277, http://www.irgrid.ac.cn/handle/1471x/914407.
[37] Sheng, Xiang, Liu, Yongjun, Zhang, Rui. A theoretical study of the catalytic mechanism of oxalyl-CoA decarboxylase, an enzyme for treating urolithiasis. RSC ADVANCES[J]. 2014, 4(67): 35777-35788, http://www.irgrid.ac.cn/handle/1471x/914394.
[38] Zhang, Jing, Sheng, Xiang, Hou, QianQian, Liu, Yongjun. Theoretical Investigation on the Dissociation of (R)-Benzoin Catalyzed by Benzaldehyde Lyase. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY[J]. 2014, 114(6): 375-382, http://www.irgrid.ac.cn/handle/1471x/914367.
[39] Hou, Qianqian, Sheng, Xiang, Liu, Yongjun. QM/MM studies of the mechanism of unusual bifunctional fructose-1,6-bisphosphate aldolase/phosphatase. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2014, 16(23): 11366-11373, http://www.irgrid.ac.cn/handle/1471x/914399.
[40] Sheng, Xiang, Liu, Yongjun. QM/MM Study of the Reaction Mechanism of the Carboxyl Transferase Domain of Pyruvate Carboxylase from Staphylococcus aureus. BIOCHEMISTRY[J]. 2014, 53(27): 4455-4466, http://www.irgrid.ac.cn/handle/1471x/914331.
[41] Cheng, Ni, Yu, Pengming, Wang, Tao, Sheng, Xiang, Bi, Yanhui, Gong, Yanjun, Yu, Li. Self-Aggregation of New Alkylcarboxylate-Based Anionic Surface Active Ionic Liquids: Experimental and Theoretical Investigations. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2014, 118(10): 2758-2768, https://www.webofscience.com/wos/woscc/full-record/WOS:000333006000016.
[42] Xiang Sheng, Jun Gao, Yongjun Liu, Chengbu Liu. Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase. JOURNAL OF MOLECULAR GRAPHICS AND MODELLING[J]. 2013, 44: 17-25, http://dx.doi.org/10.1016/j.jmgm.2013.04.009.
[43] Wang, Jinhu, Hou, Qianqian, Sheng, Xiang, Gao, Jun, Liu, Yongjun, Liu, Chengbu. Theoretical study on the deglycosylation mechanism of rice BGlu1 beta-glucosidase. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY[J]. 2013, 113(8): 1071-1075, http://www.irgrid.ac.cn/handle/1471x/837511.
[44] Sheng, Xiang, Liu, Yongjun. Theoretical Study of the Catalytic Mechanism of E1 Subunit of Pyruvate Dehydrogenase Multienzyme Complex from Bacillus stearothermophilus. BIOCHEMISTRY[J]. 2013, 52(45): 8079-8093, http://www.irgrid.ac.cn/handle/1471x/837461.
[45] Hou, Qianqian, Hu, Xin, Sheng, Xiang, Liu, Yongjun, Liu, Chengbu. Theoretical study on the degradation of ADP-ribose polymer catalyzed by poly(ADP-ribose) glycohydrolase. JOURNAL OF MOLECULAR GRAPHICS & MODELLING[J]. 2013, 42: 26-31, http://dx.doi.org/10.1016/j.jmgm.2013.02.010.
[46] Sheng, Xiang, Liu, Yongjun, Liu, Chengbu. Theoretical studies on the common catalytic mechanism of transketolase by using simplified models. JOURNAL OF MOLECULAR GRAPHICS & MODELLING[J]. 2013, 39: 23-28, http://dx.doi.org/10.1016/j.jmgm.2012.11.001.
[47] Jinhu Wang, Xiang Sheng, Yi Zhao, Yongjun Liu, Chengbu Liu. QM/MM investigation on the catalytic mechanism of Bacteroides thetaiotaomicron α-glucosidase BtGH97a Proteins and proteomics. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics[J]. 2012, 1824(5): 750-758, https://www.sciencedirect.com/science/article/pii/S1570963912000520?via%3Dihub.
[48] Wang, Jinhu, Sheng, Xiang, Zhao, Yi, Liu, Yongjun, Liu, Chengbu. QM/MM investigation on the catalytic mechanism of Bacteroides thetaiotaomicron alpha-glucosidase BtGH97a. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS[J]. 2012, 1824(5): 750-758, http://www.irgrid.ac.cn/handle/1471x/595987.
[49] Qianqian Hou, Xiang Sheng, Jinhu Wang, Yongjun Liu, Chengbu Liu. QM/MM study of the mechanism of enzymatic limonene 1, 2-epoxide hydrolysis. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics[J]. 2012, 1824(2): 263-268, https://www.sciencedirect.com/science/article/pii/S1570963911002408.
[50] Su, Jie, Sheng, Xiang, Li, Shangyang, Sun, Tao, Liu, Guangcun, Hao, Aiyou. Effective regioselective protection of amino groups of lysine achieved by a supramolecular enzyme-mimic approach. ORGANIC & BIOMOLECULAR CHEMISTRY[J]. 2012, 10(47): 9319-9324, https://www.webofscience.com/wos/woscc/full-record/WOS:000311161900002.
[51] Li, Bing, Sheng, Xiang, Xing, Wenguo, Dong, Guilin, Liu, Yongjun, Zhang, Changqiao, Chen, Xiangjun, Zhou, Ningning, Qin, Zhanbo. Molecular Dynamic Simulation on the Absorbing Process of Isolating and Coating of alpha-olefin Drag Reducing Polymer. CHINESE JOURNAL OF CHEMICAL PHYSICS[J]. 2010, 23(6): 630-636, https://www.webofscience.com/wos/woscc/full-record/WOS:000286298900003.
[52] Yu Li, Peiyuan Yao, Shiqing Zhang, Jinhui Feng, Hao Su, Xiangtao Liu, Xiang Sheng, Qiaqing Wu, Dunming Zhu, Yanhe Ma. Creating a new benzaldehyde lyase for atom-economic synthesis of chiral 1,2,4-butanetriol and 2-aminobutane-1,4-diol from formaldehyde. CHEM CATALYSIS. http://dx.doi.org/10.1016/j.checat.2022.11.006.

   

（ 1 ） Pictet-Spengler酶催化合成生物碱骨架分子的反应机理研究与设计改造, 主持, 省级, 2021-03--2024-02
（ 2 ） 《合成生物学》重点专项, 主持, 国家级, 2021-12--2026-11
（ 3 ） 钒依赖型卤过氧化物酶催化反应机理和选择性的理论研究, 主持, 国家级, 2022-01--2024-12

（1）β-氨基酸脱氢酶的反应机理与理性改造   第十四届华北地区五省市化学学术研讨会   2022-07-12
（2）酶反应机理和选择性的量子化学研究    中国化学会 第16届全国计算（机）化学学术会议   2021-10-17
（3）Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology    中国生物工程学会·第五届青年科技论坛   2021-07-02
（4）酶立体选择性的量子化学研究   中国化学会第32届学术年会   2021-04-19
（5）Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology   第五届应用生物技术国际会议暨工程生物学 1.0国际会议   2020-12-04
（6）Computational Modeling and (Re)design of Enzyme   第三届世界华人计算生物学大会   2020-08-03
（7）Computational Modeling and Redesign of Enzyme Activity and Selectivity   第五届合成生物学青年学者论坛   2019-08-16