细胞色素P450化学及其非血红素仿生化学中活性反应中间体构效关系的理论研究

21873052
2018
B0301.化学理论与方法
王永
面上项目
研究员
宁波大学
65万元
非血红素仿生化学;密度泛函理论计算;QM/MM;酶的催化反应机制;细胞色素P450化学
2019-01-01到2022-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Which is the real oxidant in the competitive ligand self-hydroxylation and substrate oxidation, a biomimetic iron(II)-hydroperoxo species or an oxo-iron(IV)-hydroxy one? 期刊论文 Xuanyu Cao;Huiling Song;Xiao-Xi Li;Yufen Zhao;Qingan Qiao;Yong Wang
2 Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450 期刊论文 Zhiqiang Fu;Lili Yang;Dongru Sun;Zexing Qu;Yufen Zhao;Jiali Gao;Yong Wang
3 Palladium-catalyzed asymmetric hydrophosphination of internal alkynes: Atroposelective access to phosphinefunctionalized olefins 期刊论文 Danqing Ji;Jierui Jing;Yi Wang;Zisong Qi;Fen Wang;Xuepeng Zhang;Yong Wang;Xingwei Li
4 What factors tune the chemical equilibrium between metal-iodosylarene oxidants and high-valent metal-oxo ones? 期刊论文 Lili Yang;Fang Wang;Jiali Gao;Yong Wang
5 Why Can Normal Palladium Catalysts Efficiently Mediate Aerobic C-H Hydroxylation of Arylpyridines by Intercepting Aldehyde Autoxidation? A Nascent Palladium(III)-Peracid Intermediate Makes a Difference 期刊论文 Lili Yang;Qiaohong Zhang;Jiali Gao;Yong Wang
6 The chameleon-like nature of elusive cobalt–oxygen intermediates in C–H bond activation reactions 期刊论文 Anran Zhou;Xuanyu Cao;Huanhuan Chen;Dongru Sun;Yufen Zhao;Wonwoo Nam;Yong Wang
7 Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(ii)-iodylarene complexes 期刊论文 Chen Xiaolu;Sun Dongru;Gao Lanping;Zhao Yufen;de Visser Sam P.;Wang Yong
8 A Mechanistic Switch in C-H Bond Activation by Elusive Fe V (O)(TAML) Reaction Intermediate:A Theoretical Study 期刊论文 Zhou Anran;Fu Zhiqiang;Cao Xuanyu;Zhao Yufen;Wang Yong
9 Theoretical investigation on the elusive biomimetic iron(III)-iodosylarene chemistry: An unusual hydride transfer triggers the Ritter reaction 期刊论文 Gao Lanping;Chen Xiaolu;Sun Dongru;Zhao Hua;Zhao Yufen;Nam Wonwoo;Wang Yong
10 Theoretical Investigation on the Elusive Reaction Mechanism of Spirooxindole Formation Mediated by Cytochrome P450s: A Nascent Feasible Charge-Shift C-O Bond Makes a Difference 期刊论文 Chen Huanhuan;Zhou Anran;Sun Dongru;Zhao Yufen;Wang Yong
11 Low overpotential water oxidation at neutral pH catalyzed by a copper(ii) porphyrin 期刊论文 Liu Yanju;Han Yongzhen;Zhang Zongyao;Zhang Wei;Lai Wenzhen;Wang Yong;Cao Rui
12 宁波市拔尖人才 奖励 王永
13 Theoretical Study on the Structural-Function Relationship of Manganese(III)-Iodosylarene Adducts 期刊论文 Dongru Sun;Xiaolu Chen;Lanping Gao;Yufen Zhao;Yong Wang
14 How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study 期刊论文 Fang Wang;Chungu Xia;Sam P. de Visser;Yong Wang
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