赵媛-河南大学天然药物与免疫工程重点实验室
天然药物与免疫工程重点实验室
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赵媛

说明: http://hdcms.henu.edu.cn/_vsl/129A5E14C6729327D72BC6E9ACA9C7FD/993FF827/88E9E

姓名:赵媛 性别:女

出生日期:1987.1.18 专业:物理化学


所属课题组:王超杰课题组 联系方式:zhaoyuan@henu.edu.cn


个人基本信息:

博士,副教授(校聘)


教育经历:

2012/09-2015/06,厦门大学,化学化工学院,博士

2009/09-2012/06,河南大学,化学化工学院,硕士

2005/09-2009/06,河南大学,化学化工学院,学士


访学经历:

2014/09-2015/01美国西密歇根大学 化学系 公派访学

2011/02-2012/02厦门大学,化学化工学院 交流学习


工作经历:

2015/06至今,河南大学,河南省天然药物与免疫工程重点实验室,副教授(校聘)

研究方向:理论与计算化学;计算机辅助药物分子设计。


获批项目及资助:

1. 国家自然科学基金青年科学基金项目,21603057、OGT介导蛋白质O-GlcNAc糖基化修饰机制的理论研究、2017/01-2019/12、主持

2. 国家自然科学基金-广东联合基金超算专项机时资助,酶催化的理论计算及药物设计、2016/01-2017/12、第1-3期、主持

3. 第62批中国博士后科学基金面上资助,OGT识别TET白及促其O-GlcNAc糖基化机制理论研究、2017/11-出站、主持

4. 2017年度河南省博士后科研项目资助,SSAT催化多胺乙酰化机制的理论研究、2017/12-出站、主持

5. 河南大学优青培育项目、OGT介导蛋白质O-GlcNAc糖基化修饰机制的理论研究、2017/01-2019/12、主持


第一作者及通讯作者论文:

(1)Zhao, Yuan(#),She, Nai,Ma, Yiming, Wang, Chaojie(*),Cao, Zexing(*),A Description of Enzymatic Catalysis in N‑Acetylhexosamine 1‑Kinase: Concerted Mechanism of Two-Magnesium-Ion-Assisted GlcNAc Phosphorylation, Flexibility Behavior of Lid Motif upon Substrate Recognition, and Water-Assisted GlcNAc-1‑P Release,ACS Catalysis,2018,8:4143-4159。

(2)Zhao, Yuan(*),She, Nai,Zhang, Xin,Wang, Chaojie(*),Product release mechanism and the complete enzyme catalysis cycle in yeast cytosine deaminase (yCD): A computational study,BBA-Proteins and Proteomics,2017,1865 (8):1020-1029。

(3) Yu, Li-juan,Golden, Emily,Chen, Nanhao,Zhao, Yuan(*),Vrielink, Alice,Karton, Amir(*),Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase,Scientific Reports,2017,7(1):17265。

(4)Zhao, Yuan(#),Cao,Zexing(*),Global Simulations of Enzymatic Catalysis,Acta Physico-Chimica Sinica,2017,33 (4):691-708。

(5)Zhao, Yuan(#),Chen, Nanhao,Wang, Chaojie(*),Cao, Zexing(*),A Comprehensive Understanding of Enzymatic Catalysisby Hydroxynitrile Lyases with S Stereoselectivity from theα/β-Hydrolase Superfamily: Revised Role of the Active-SiteLysine and Kinetic Behavior of Substrate Delivery andSequential Product Release,ACS Catalysis,2016,6:2145-2157。

(6)Zhao, Yuan(#),Chen, Nanhao,Mo, Yirong,Cao, Zexing(*),A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the product,Physical Chemistry Chemical Physics,2014,16(48):26864-26875。

(7)Zhao, Yuan(#),Chen, Nanhao(#),Wu, Ruibo(*),Cao, Zexing(*),A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase,Physical Chemistry Chemical Physics,2014,16(34):18406-18417。

(8)Zhao, Yuan(#),Cao, Zexing(*),Absorption spectra of nucleic acid bases in water environment: insights into from combined qm/mm and cluster-continuum model calculations,Journal of Theoretical and Computational Chemistry,2013,12(8)。

(9)Zhao, Yuan(#),He, Hongqing,Zhang, Jinglai,Wang, Li(*),Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl,International Journal of Chemical Kinetics,2012,44(10):661-667。

(10)Zhao, Yuan(#),Guo, Jia,Zhang, Jinglai(*),A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+(n=1-6),Chemical Physics,2011,386(1-3):23-28。

(11)Zhao, Yuan(#),Guo, Jia,Zhang, Jinglai(*),Electronic spectra of the linear cationic chains NC2nN+(n=1-7): an ab initio study,Theoretical Chemistry Accounts,2011,129(6):793-801。

(12) Chen, Nanhao(#)Zhao, Yuan(#)(共同一作),Lu, Jianing,Wu, Ruibo(*),Cao, Zexing(*),Mechanistic Insights into the Rate-Limiting Step in Purine-Specific Nucleoside Hydrolase,Journal of Chemical Theory and Computation,2015,11(7):3180-3188。

(13) Zhang, Xin(#)Zhao, Yuan(#)(共同一作),Yan, Honggao,Cao, Zexing(*),Mo, Yirong(*),Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD),Journal of Computational Chemistry,DOI:10.1002/jcc.24306。

(14) Zhang, Xin(*),Zhao, Yuan(共同一作),Xinli, Duan,Hui N, Zhang,Zexing Cao,Mo, Yirong,Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study,Journal of Theoretical and Computational Chemistry,2016,15(8):1650066。

 
 

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