赵媛
副教授，博/硕士生导师
邮箱：zhaoyuan@henu.edu.cn
课题组主页：http://www.henu-polydb.cn/
个人简介
河南省优青，河南省高等学校青年骨干教师，河南大学青年英才。Frontiers in Catalysis编辑，Communications Chemistry、Physical Chemistry Chemical Physics等期刊审稿人。主持国家自然科学基金-面上项目、国家自然科学基金-青年项目、国家自然科学基金-广东联合基金超算应用专项、中国博士后特别资助、中国博士后面上资助等。在Chemical Science、ACS Catalysis等SCI期刊发表论文三十余篇，指导的研究生获得全国数学建模大赛奖、河南省三好学生、河南大学优秀毕业生等。
教育经历
2012-09 至 2015-06 厦门大学，化学化工学院，博士
2009-09 至 2012-07，河南大学，化学化工学院，硕士
2005-09 至 2009-07，河南大学，化学化工学院，学士
访学经历
2014-09 至 2015-01 美国西密歇根大学，化学系，公派访学
2011-02 至 2012-02 厦门大学，化学化工学院，交流学习
科研与学术工作经历
2019-05 至 今 河南大学，河南省天然药物创新与转化重点实验室，副教授
2015-06 至 2019-04 河南大学，河南省天然药物与免疫工程重点实验室，讲师
讲授课程
承担《分子模拟与设计概论》、《化学生物学》等课程。
研究方向
理论与计算化学生物学、计算机辅助药物设计
主要研究酶催化、蛋白互作机制、药物筛选、分析软件设计、分子数据库等。
主持科研项目
1. 国家自然科学基金-面上项目，22073023，酶选择性催化调控多胺代谢机制的理论研究，2021/01至2024/12，主持，在研
2. 国家自然科学基金-青年项目，21603057，OGT介导蛋白质O-GlcNAc糖基化修饰机制的理论研究，2017/01至2019/12，主持，结项
3. 国家自然科学基金-广东联合基金超算专项，国科金计函[2016]3号，酶催化的理论计算及药物设计，2016/01-2019/01，第1至3期，主持，结项
4. 中国博士后基金特别资助项目，2018T110721，O-GlcNAc转移酶调控蛋白糖基化理论研究及抑制剂设计，2018/06-2022/05，主持，结项
5. 中国博士后科学基金面上资助，2017M622330，OGT识别TET白及促其O-GlcNAc糖基化机制理论研究，2017/11-2022/05，主持，结项
6. 河南省自然科学基金-优秀青年项目，242300421134，FAD依赖型多胺氧化酶选择性调控多胺代谢机制理论研究，2024/01-2026/12，主持，在研
7. 河南省高等学校青年骨干教师培养计划，2021GGJS020，OGT新型抑制剂设计及数据库建立，2022/01-2024/12，主持，在研
8. 河南省科技厅科技攻关项目，212102310238，N1-亚精胺/精胺乙酰转移酶选择性催化多胺乙酰化机制研究及多胺分子服务数据库建立，2021/01至2022/12，主持，结项
9. 河南省博士后科研项目资助，001702017，SSAT催化多胺乙酰化机制的理论研究，2017/12-2022/05，主持，结项
10. 固体表面物理化学国家重点实验室开放课题，201618，NahK双镁协同催化GlcNAc磷酸化机制理论研究，2017/01至2018/12，主持，结项
11. 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至2018/01，主持，结项
12. 河南大学本科教育教学改革研究与实践项目，基于云计算《计算机辅助药物设计》课程建设及实践教学模式探索，2020/01-2022/12，主持，结项
13. 河南大学医学院青年人才科研培育计划，OGT靶蛋白识别机制理论研究及抑制剂设计，2022/07-2023/12，主持，结项
代表性研究论文
1.Guo Baolin, Xue Qian, Zhang Zhiyang, Zhai Jihang, Wang Chaojie, Zhao Yuan*, Zhang Jie* . Atomic Insight into the Enzymatic Selectivity of Acetyltransferase for Endogenous Polyamines, Chemphyschem, 2024, 25(18): e202400412.
2. Aiza Syed; Zhai Jihang; Guo Baolin; Zhao Yuan*; Joseph Che-Yen Wang*; Chen Lingling*;Cryo-EM structure and molecular dynamic simulations explain the enhanced stability and ATP activity of the pathological chaperonin mutant,Structure, 2024, S0969-2126.
3. 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, 2867-2882.
4. 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, 23, 367-377.
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, e202203363.
6. Wang Yu; Zhang Zhiyang; Liu Xiaoyuan; Chen Nianhang; Zhao Yuan*; Wang Chaojie*; Molecular dynamic simulations identifying mechanism of holoenzyme formation by O-GlcNAc transferase and active p38α, Physical Chemistry Chemical Physics, 2023, 25: 8090-8102.
7. Liu Xiaoyuan; Zhang Zhiyang; She Nai; Zhai Jihang; Zhao Yuan*; Wang Chaojie*; Combination of multiple methods and views for recognition, transportation, structural-guided modify of lysine-specific demethylase phenylcyclopropylamine inhibitor, Physical Chemistry Chemical Physics, 2022, 24: 13806-13823.
8. Sun Yujia; Zhao Bodi; Wang Yuqi; Chen Zitong; Zhang Huaiyu; Qu Lingbo; Zhao Yuan*; Song Jinshuai*, Optimization of potential non-covalent inhibitors for the SARS-CoV-2 main protease inspected by a descriptor of the subpocket occupancy, Physical Chemistry Chemical Physics, 2022, 24: 29940-29951
9. 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.
10. Zhang Xiao; Xiaoyuan Liu; Zhang Zhiyang; Zhao Yuan*; Wang Chaojie*; Atomic-level investigation of reactant recognition mechanism and thermodynamic property in glucosamine 6-phosphate deaminase catalysis, Frontiers in Chemistry, 2021, 9: 737492.
11. 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.
12. 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.
13. 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.
14. 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.
15. 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 GIcNAc phosphorylation, flexibility behavior of lid motif upon substrate recognition, and water-assisted GIcNAc-1-P release, ACS Catalysis, 2018, 8(5): 4143-4159.
16. Zheng Wei#; Zhao Yuan#; Zhuang Wenhao; Wu Jingjing; Wang Fangzhou; Li Chenghui*; Zuo Jinglin; Phthalorubines: Fused-Ring Compounds Synthesized from Phthalonitrile, Angewandte Chemie International Edition, 2018, 57(47): 15384-15389.
17. 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.
18. 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.
19. Zhao Yuan; Cao Zexing*; Global simulations of enzymatic catalysis, Acta Physico-Chimica Sinica, 2017, 33 (4): 691-708.
20. Zhao Yuan; Chen Nanhao; Wang Chaojie*; Cao Zexing*; A comprehensive understanding of enzymatic catalysis by hydroxynitrile lyases with S stereoselectivity from the alpha/beta-hydrolase superfamily: revised role of the active-site lysine and kinetic behavior of substrate delivery and sequential product release, ACS Catalysis, 2016, 6(4): 2145-2157.
21. Zhang Xin#; Zhao Yuan#; 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, 2016, 37, 1163-1174.
22. Dai Fujun*; Gao Lei; Zhao Yuan; Wang Chaojie; Xie Songqiang*; Farrerol inhibited angiogenesis through Akt/mTOR, Erk and Jak2/Stat3 signal pathway, Phytomedicine, 2016, 23(7): 686-693.
23. Chen Nanhao#; Zhao Yuan#; 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. Li Junfeng*; Guo Xugeng; Zhao Yuan; Cao Zexing; Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution; International Journal of Quantum Chemistry, 2015, 115(11): 680-688.
25. 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.
26. 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.
27. Guo Xugeng; Zhao Yuan; Cao Zexing*; Ab initio study on ultrafast excited-state decay of allopurinol Keto-N9H tautomer from gas phase to aqueous solution; Journal of Physical Chemistry A, 2014, 118(39): 9013-9020.
28. Guo Xugeng; Zhao Yuan; Cao Zexing*; A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution; Physical Chemistry Chemical Physics, 2014, 16(29): 15381-15388.
软件著作权
1. 2D自由能景观图构建及构象分析程序，授权号：2024SR0313520
获得奖励及荣誉
1. 河南省教育厅优秀科技论文一等奖，河南省教育厅颁发，2022，第一完成人
2. 第十八届全国研究生数学建模大赛三等奖，指导教师，2022
3. 河南省第五届自然科学优秀学术奖论文奖，河南省人力资源和社会保障厅，河南省科学技术协会颁发，2021，第一完成人
4. 河南大学2019-2020年度科研优秀奖，河南大学，2021，第一完成人
5. 河南大学优秀硕士论文指导教师，河南大学，2021
6. 开封市第十六届自然科学优秀学术论文奖，开封市人力资源和社会保障局，开封市科学技术协会颁发，2020，第一完成人
7. 河南大学2017-2018年度科研优秀奖，河南大学，2019，第一完成人
8. “天河之星”优秀应用入围奖，国家超算中心，2018，第一完成人
9. 第二届世界华人计算生物和分子模拟大会优秀墙报奖，中山大学会议学术专家委员会颁发，2018，第一完成人
10. 河南省第四届自然科学优秀学术奖论文奖，河南省人力资源和社会保障厅，河南省科学技术协会颁发，2018，第一完成人
11. The 15th International Congress of Quantum Chemistry, Best Poster Award，2015/06，国际量子分子科学院，中国化学会，清华大学颁发，第一完成人
12. 河南大学2015-2016年度科研优秀奖，河南大学，2017，第一完成人
