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
课题组网站：http://www.henu-polydb.cn
个人基本信息：
博士，副教授，博士生导师
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：
2019/01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
2015/06至2018/12，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-面上项目，酶选择性催化调控多胺代谢机制的理论研究，2021.01-2024.12，主持
2. 国家自然科学基金-青年项目，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
3. 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
4. 第11批中国博士后基金特别资助项目，O-GlcNAc转移酶调控蛋白糖基化理论研究及抑制剂设计、2018/06-出站、主持
5. 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
6. 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
7. 厦门大学固体表面物理化学国家重点实验室开放课题，NahK双镁协同催化GlcNAc磷酸化机制理论研究、2017/01-2018/12、主持
8. 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
9、河南大学青年英才计划、2019/01-2021/12、主持
第一作者及通讯作者论文：
(1) Fang Dong; Zhang Zhiyang; Zhai Jihang; Guo Baolin; Li Pengfei; Liu Xiaoyuan; Song Jinshuai; Xie Songqiang; Wu Ruibo; Zhao Yuan*; Wang Chaojie; Enzymatic-related network of catalysis, polyamine, and tumors for acetylpolyamine oxidase: from calculation to experiment, Chemical Science,2024,15(8):2867-2882.
(2) Zhai Jihang; Fan Fangfang; Wang Chaojie; Zhang Zhiyang; Zhang Sheng; Zhao Yuan*; Molecular Dynamics Study on the Binding Characteristics and Transport Mechanism of Polysaccharides with Different Molecular Weights in Camellia Oleifera Abel,Journal of Computational Biophysics and Chemistry,2024,367-377.
(3) Syed A; Zhai Jihang; Guo Baolin, Zhao Yuan*, Wang JC, Chen Lingling; Cryo-EM structure and molecular dynamic simulations explain the enhanced stability and ATP activity of the pathological chaperonin mutant, Structure,2024,20:S0969-2126(24)00040-6.
(4) Wang Yu; Zhang Zhiyang; Liu Xiaoyuan; Chen Nianhang; Zhao Yuan*; Wang Chaojie; Molecular dynamic simulations identifying the mechanism of holoenzyme formation by O-GlcNAc transferase and active p38α,Physical Chemistry Chemical Physics,2023,25:8090-8102.
(5) Zhang Zhiyang; Lv Jianwu; Wang Yu; Yu Hongli; Guo Baolin; Zhai Jihang; Wang ChaoJie; Zhao Yuan*; Fan Fangfang; Luo Wen; Static Binding and Dynamic Transporting-Based Design of Specific Ring-Chain-Ring Acetylcholinesterase Inhibitor: From Galantamine to Natural Product, Chemistry-A European Journal,2023,29(25):e20223363.
(6) Liu Xiaoyuan; Zhang Zhiyang; She Nai; Zhai Jihang; Zhao Yuan*; Wang Chaojie*; Combination of multiple methods and views for recognition, transportation, and structure-guided modification of lysine-specific demethylase phenylcyclopropylamine inhibitor,Physical Chemistry Chemical Physics,2021,24(22):13806-13823.
(7) Zhang Xiao; Zhang Zhiyang; Guo Jia; Ma Jing; Xie Songqiang; Zhao Yuan*; Wang Chaojie*; Combination of multiple computational methods revealing specific sub-sectional recognition and hydrogen-bond dependent transportation of CKII peptide fragment in O-GlcNAc transferase, Computational and Structural Biotechnology Journal, 2021, 19: 2045-2056.
(8) Zhang Zhiyang; Fan Fangfang; Luo Wen; Zhao Yuan*; Wang Chaojie*; Molecular Dynamics Revealing a Detour-Forward Release Mechanism of Tacrine: Implication for the Specific Binding Characteristics in Butyrylcholinesterase, Frontiers in Chemistry, 2020, 8: 730.
(9) She Nai; Zhao Yuan*; Hao Jingjing; Xie Songqiang; Wang Chaojie*; Uridine diphosphate release mechanism in O-N-acetylglucosamine (O-GlcNAc) transferase catalysis, Biochimica et Biophysica Acta-General Subjects, 2019, 1863(3): 609-622.
(10) Fan Fangfang; Zhao Yuan*; Cao Zexing*; Insight into the delivery channel and selectivity of multiple binding sites in bovine serum albumin towards naphthalimide-polyamine derivatives, Physical Chemistry Chemical Physics, 2019, 21(14): 7429-7439.
(11) Wei Yaru; Zhang Zhiyang; She Nai; Chen Xin; Zhao Yuan*; Zhang Jinglai*; Atomistic insight into the inhibition mechanisms of suppressors of cytokine signaling on Janus kinase, Physical Chemistry Chemical Physics, 2019, 21(24): 12905-12915.
(12)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。
(13)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。
(14) 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。
(15)Zhao, Yuan(#)，Cao，Zexing(*)，Global Simulations of Enzymatic Catalysis，Acta Physico-Chimica Sinica，2017，33 (4)：691-708。
(16)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。
(17)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。
(18)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。
(19)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)。
(20)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。
(21)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。
(22)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。
(23) 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。
(24) 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。
(25) 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。
