基本信息科学研究 (Research Interests)讲授课程 (Teaching)论文专著 (Publications)课题组成员 (Group Members)组内新闻 (News)
基本信息 (Personal Information)


姚远，博士，副教授，现任职于哈尔滨工业大学化工与化学学院。

ORCID:0000-0003-0033-971X

教育经历 (Education)
1999.09-2003.07
吉林大学
理学学士学位

2003.09-2008.07
吉林大学
理学博士学位



工作经历 (Work Experience)
时间工作经历
2008.07-2013.12哈尔滨工业大学基础与交叉科学研究院 讲师
2014.01-2016.02哈尔滨工业大学基础与交叉科学研究院 副教授
2016.03-现在哈尔滨工业大学化工与化学学院 副教授
2009.09-2011.09美国肯塔基大学药学院(College of Pharmacy, University of Kentucky, KY, US)博士后


研究领域
研究方向：

计算化学

功能材料的设计

讲授课程
本科生课程：计算化学原理 48学时 通过“哈尔滨工业大学本科主讲教师授课资格认证”

研究生课程：计算机辅助药物设计32学时

论文列表
Yao@#%s ORCID:0000-0003-0033-971X

说明：#代表共同第一作者，*代表通讯作者，IF代表影响因子

38. Junchao Chen, Yuan Yao*, Hui Zhang, Reaction Mechanism of the Elimination pf Peroxyl Radical by TEMPO, Chemical Journal of Chinese Universities, 2018, 39, 1961-1967.

37. Congmin Zhang, Gang Chen* , Chade Lv, Yuan Yao , Yanling Xu, Xiaoli Jin, and Qingqiang Meng, Enabling Nitrogen Fixation on Bi2WO6 Photocatalyst by c-PAN Surface Decoration, ACS Sustainable Chemistry & Engineering, 2018, 6, 11190-11195.

36. Xia Du, Hui Zhang, Yuan Yao, Yang Lu, Aihua Wang, Yang Wang, Ze-Sheng Li, Theoretical study on the fluorination of benzene with N-Fluoropyridinium salts in acetonitrile solution, Structural Chemistry, 2018, 29, 1601-1607. (IF=2.019)

35. Xiao Wan#, Yuan Yao#, Lei Fang, Junjun Liu*, Unexpected protonation state of Glu197 discovered from simulations of tacrine in butyrylcholinesterase, Physical Chemistry Chemical Physics, 2018, 20, 14938-14946. (IF=4.123)

34. Dan Zhu, Yuan Yao, Rong Zhao, Yang Liu, Lei Shi*, Metal-Free Geminal Difunctionalization of Diazocarbonyl Compounds: A One-Pot Multicomponent Strategy for the Construction of alpha,beta-Diamino Carbonyl Derivatives, Chemistry-A European Journal, 2018, 24, 4805-4809.(as Hot Paper) (IF=5.317)

33. Denghu Chang, Rong Zhao, Congyin Wei, Yuan Yao, Yang Liu, Lei Shi*, Sulfonamide-Directed Chemo- and Site-Selective Oxidative Halogenation/Amination Using Halogenating Reagents Generated in Situ from Cyclic Diacyl Peroxides, Journal of Organic Chemistry, 2018, 83, 3305-3315. (IF=4.849)

32. Fuqiang Ma#, Meng Ting Chung#, Yuan Yao, Robert Nidetz, Lap Man Lee, Allen P. Liu, Yan Feng, Katsuo Kurabayashi*, Guang-Yu Yang*, Efficient Molecular Evoluation to Generate Enantioselective Enzymes Using a Dual-Channel Microfluidic Droplet Screening Platform, Nature Communications, 2018, 9, 1030. (IF=12.124)

31. Rong Zhao#, Yuan Yao#, Dan Zhu, Denghu Chang, Yang Liu, Lei Shi*, Visible-Light-Enhanced Ring Opening of Cycloalkanols Enabled by Bronsted Base-Tethered Acyloxy Radical Induced Hydrogen Atom Transfer-Electron Transfer, Organic Letters, 2018, 20, 1228-1231. (IF=6.579)

30. Jinfeng Huang, Bin Sun, Yuan Yao, Junjun Liu*, Fast and Reliable Thermodynamic Approach for Determining the Protonation State of the Asp Dyad, Journal of Chemical Information and Modeling, 2017, 57, 2273-2280. (IF=3.76)

29. Yiliang Zhang#, Yuan Yao#, Li He, Yang Liu, Lei Shi*, Rhodium(II)/Chiral Phosphoric Acid-Cocatalyzed Enantioselective O-H Bond Insertion of alpha-Diazo Esters, Advanced Synthesis & Catalysis, 2017, 359, 2754-2761. (IF=5.646)，Highlighted in Synfacts. Please see Synfacts 2017; 13(11): 1170.

28. Shaoyan Gan, Junjie Yin, Yuan Yao, Yang Liu, Denghu Chang, Dan Zhu, Lei Shi*, Metal-and additive-free oxygen-atom transfer reaction: an efficient and chemoselective oxidation of sulfides to sulfoxides with cyclic diacyl peroxides, Organic & Biomolecular Chemistry, 2017, 15, 2647-2654. (IF=3.564)

27. Jin Zhang, Jia Liu, Yangmin Ma, Decheng Ren, Jiawen Zhao, Fan Zhang, Yuan Yao, One-pot synthesis and antifungal activity against plant pathogens of quinazolinone derivatives containing an amide moiety. Bioorganic & Medicinal Chemistry Letters. 2016, 26, 2273-2277. (IF=2.486)

26. Yun An, Yali Zhu, Yuan Yao*, Junjun Liu*, Is it possible to reverse aged acetylcholinesterase inhibited by organophosphorus compounds? Insight from the theoretical study. Physical Chemistry Chemical Physics, 2016, 18, 9838-9846. (IF=4.449)

25. Jinfeng Huang, Yali Zhu, Bin Sun, Yuan Yao, Junjun Liu*, Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration. Journal of Molecular Modeling, 2016, 22, 58. (IF=1.438)

24. Yuan Yao, Junjun Liu, Fang Zheng, Chang-Guo Zhan*, Reaction pathway for cocaine hydrolase-catalyzed hydrolysis of (+)-cocaine. Theoretical Chemistry Accounts, 2015, 135, 15. (IF=2.233)

23.Zhi-Bo Zhao, Yang Liu, Yuan Yao*, Computational determination of binding structures and free energies of glucose 6-phosphate dehydrogenase with novel steroid inhibitors. Journal of Molecular Graphics & Modelling, 2014, 51, 168-172. (IF=2.022)

22. Yan Li, Dan Yang, Jia-Ye Wang, Yuan Yao, Wei-Zhe Zhang, Lu-Jing Wang, De-Chun Cheng, Feng-Kun Yang, Feng-Min Zhang, Min Zhuang*, Hong Ling, Critical Amino Acids within the Human Immunodeficiency Virus Type 1 Envelope Glycoprotein V4 N- and C-Terminals Contribute to Virus Entry. Plos ONE, 2014, 9, e86083. (IF=3.534)

21. Yuan Yao, Ze-Sheng Li*, Structure-and-mechanism-based design and discovery of type II Mycobacterium Tuberculosis dehydroquinate dehydratase inhibitors. Current Topics in Medicinal Chemistry, 2014, 14, 51-63. (Invited Review, IF=3.453)

20. Yuan Yao, Hui Zhang, Ze-Sheng Li*, Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study. Journal of Molecular Modeling, 2013, 19, 4753-4761. (IF=1.984)

19. Yuan Yao, Junjun Liu, Chang-Guo Zhan*, Why does the G117H mutation considerably improve the activity of human butyrylcholinesterase against sarin? Insight from quantum mechanical/molecular mechanical free energy calculations. Biochemistry, 2012, 51, 8980-8992. (IF=3.422)

18. Qi Pan, Yuan Yao*, Ze-Sheng Li, Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase. Computational and Theoretical Chemistry, 2012, 1001, 60-66. (IF=1.139)

17. Yuan Yao, Ze-Sheng Li*, New insights into the mechanism of the Schiff base hydrolysis catalyzed by type I dehydroquinate dehydratase from S. enterica: a theoretical study. Organic & Biomolecular Chemistry, 2012, 10, 7037-7044. (IF=3.696)

16. Qi Pan, Yuan Yao*, Ze-Sheng Li*, New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica. Theoretical Chemistry Accounts, 2012, 131, 1204.(IF=2.162)

15. Yuan Yao, Ze-Sheng Li*, The reaction mechanism for dehydration process catalyzed by type I dehydroquinate dehydratase from Gram-negative Salmonella enterica. Chemical Physics Letters, 2012, 519-520, 100-104. (IF=2.337)

14. Jun Ding#, Yuan Yao#, Hui Zhang, Ze-Sheng Li*, Phosphonylation and aging mechanisms of mipafox and butytylcholinesterase: a theoretical study. Chinese Science Bulletin, 2012, 57, 4453-4461. (IF=1.321)

13. Hui Zhang, Yuan Yao, Xiao-Li Qi, Ze-Sheng Li*, Optimization of CHARMM force field parameters for the chalcone fragment. Science China Chemistry, 2012, 55, 2580-2586. (IF=1.02)

12. Quan Luo, Yi-Han Zhou, Yuan Yao, Ze-Sheng Li*, Theoretical Design of Catalytic Domain of Abzyme Se-scFv2F3 by Introducing a Catalytic Triad, Chemical Research in Chinese University, 2010, 26, 118-121. (IF=0.556)

11. Yi-Han Zhou, Quan Luo, Wei-Wei Han, Yuan Yao, Ze-Sheng Li*, Homology Modeling and Docking Studies of Novel alpha/beta Hydrolase Fold Proteins W14 and W15, Chemical Journal in Chinese University, 2009, 30, 1423-1426. (IF=0.556)

10. Quan Luo, Yuan Yao, Wei-Wei Han, Yi-Han Zhou, Ze-Sheng Li*, Homology Modeling of a Novel Epoxide Hydrolase (EH) from Aspergillus niger SQ-6: Structure-Activity Relationship in Expoxides Inhibiting EH Activity, Journal of Molecular Modeling, 2009, 15, 1125-1132. (IF=2.109)

9. Yuan Yao, Wei-Wei Han, Yi-Han Zhou, Ze-Sheng Li*, Qiang Li, Xiao-Yan Chen, Da-Fang Zhong, The metabolism of CYP2C9 and CYP2C19 for gliclazide by homology modeling and docking study, European Journal of Medicinal Chemistry, 2009, 44, 854-861. (IF=3.269)

8. Quan Luo, Yi-Han Zhou, Wei-Wei Han, Yuan Yao, Ze-Sheng Li*, The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies, Journal of Molecular Modeling, 2008, 14, 559-569. (IF=2.109)

7. Yuan Yao, Ze-Sheng Li*, Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study, Chemical Research in Chinese University, 2008, 24, 778-781. (IF=0.556)

6. Yuan Yao, Wei-Wei Han, Yi-Han Zhou, Quan Luo, Ze-Sheng Li*, Catalytic Reaction Mechanism of Human Photoreceptor Retinol Dehydrogenase: A Theoretical Study. Journal of Theoretical & Computational Chemistry, 2008, 7, 565-578. (IF=0.958)

5. Yuan Yao, Wei-Wei Han, Yi-Han Zhou, Ze-Sheng Li*, Qiang Li, Xiao-Yan Li, Xiao-Yan Chen and Da-Fang Zhong, The inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4, Polymer, 2007, 48, 2644-2648. (IF=3.065)

4. Yuan Yao, Wei-Wei Han, Yi-Han Zhou, Ze-Sheng Li*, Qiang Li, Da-fang Zhong, Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib, Journal of Theoretical & Computational Chemistry, 2007, 6, 541-548. (IF=0.958)

3. Wei-Wei Han, Yi-Han Zhou, Yuan Yao, Ze-Sheng Li*, The three-dimensional structure of human aurora-C kinase predicted by homology modeling, Journal of Molecular Structure-Theochem, 2007 815, 87-93. (IF=1.551)

2. Wei-Wei Han, Yi-Han Zhou, Quan Luo, Yuan Yao, Ze-Sheng Li*, On the 3D structure and catalytic mechanism study of AmiF formamidase of Helicobacter pylori, Polymer, 2007, 48, 3726-3731. (IF=3.065)

1. Wei-Wei Han, Yi-Han Zhou, Yuan Yao, Ze-Sheng Li*, Computational studies on bergaptol O-methyltransferase from Ammi majus L.: The substrate specificity, Polymer, 2006, 47, 7953-7961. (IF=3.065)


课题组成员

新闻标题在读学生

历杰2018级硕士

王玉霞 2017级硕士



新闻标题毕业学生

陈军超 2016级硕士 BYD

安芸 2014级硕士 德国莱比锡大学攻读博士学位

赵智博 2012级硕士 上海 兴业银行


招生信息
欢迎化学、生物学、物理学、计算机等相关学科的学生报考硕士或者博士研究生。


组内新闻

新闻标题欢迎2018级硕士历杰加入课题组~

发表时间2018-08-30


新闻标题祝贺陈军超顺利通过硕士答辩，并预祝他在工作岗位上一切顺利~

发表时间2018.06.29


新闻标题课题组参与的工作发表在Nature Communications上!

发表时间2018.03.13

https://www.nature.com/articles/s41467-018-03492-6



新闻标题课题组参与的工作被Organic Letters接收！

发表时间2018.02.15

https://pubs.acs.org/doi/10.1021/acs.orglett.8b00161



新闻标题欢迎王玉霞加入课题组！

发表时间2017.09.05


新闻标题欢迎陈军超加入课题组！

发表时间2016-09-04


新闻标题祝贺安芸顺利通过硕士答辩，并预祝她在德国莱比锡大学攻读博士学位期间成果丰硕。

发表时间2016-07-01