赵媛 - 河南大学 - 天然药物与免疫工程重点实验室

个人简介

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）

研究领域

理论与计算化学;计算机辅助药物分子设计

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

(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。