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Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2016, 卷号: 65, 页码: 140-147
Authors:  Yan, Shihai;  Yao, Lishan;  Kang, Baotao;  Lee, Jin Yong
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Solvent Effect  Electronic Effect  Electron Transfer  Proton Transfer  Spin-spin Coupling Constant  
DFT application in conformational determination of cellobiose 期刊论文
CARBOHYDRATE RESEARCH, 2015, 卷号: 404, 页码: 117-123
Authors:  Yan, Shihai;  Yao, Lishan
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Cellobiose  Chemical Shift  Dft  Potential Energy Surface  Dihedral Angle  
Protein Apparent Dielectric Constant and Its Temperature Dependence from Remote Chemical Shift Effects 期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 卷号: 136, 期号: 37, 页码: 12816-12819
Authors:  An, Liaoyuan;  Wang, Yefei;  Zhang, Ning;  Yan, Shihai;  Bax, Ad;  Yao, Lishan
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The morphology transformation from helical nanofiber to helical nanotube in a diarylethene self-assembly system 期刊论文
CHEMICAL COMMUNICATIONS, 2014, 卷号: 50, 期号: 61, 页码: 8335-8338
Authors:  Duan, Yulong;  Yan, Shihai;  Zhou, Xinhong;  Xu, Wei;  Xu, Hongxia;  Liu, Zhihong;  Zhang, Lixue;  Zhang, Chuanjian;  Cui, Guanglei;  Yao, Lishan
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A Highly Efficient Synthesis of Optically Active Ferrocenylethylamines via Hydride Reduction of Chiral Ferrocenylketimines 期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2013, 卷号: 31, 期号: 8, 页码: 992-996
Authors:  Qian, Hengyu;  Yan, Shihai;  Cui, Xiuling;  Pi, Chao;  Liu, Cheng;  Wu, Yangjie
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Chiral  Reduction  Ferrocenylketimine  Diastereoselectivity  Ferrocenylethylamine  
A Mechanistic Study of Trichoderma reesei Cel7B Catalyzed Glycosidic Bond Cleavage 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 卷号: 117, 期号: 29, 页码: 8714-8722
Authors:  Zhang, Yu;  Yan, Shihai;  Yao, Lishan
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Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation study 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2013, 卷号: 132, 期号: 6, 页码: 1-10
Authors:  Zhang, Yu;  Yan, Shihai;  Yao, Lishan
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Glycosynthase  Catalytic Mechanism  Free Energy Surface  Qm/mm Metadynamics  Molecular Dynamics  
Electrochemical Properties and Regioselectivity of Cyclopalladation of Chiral Ferrocenylimines Deriving from (S)-Ferrocenylethylamine 期刊论文
AUSTRALIAN JOURNAL OF CHEMISTRY, 2013, 卷号: 66, 期号: 2, 页码: 218-226
Authors:  Yin, Zhigang;  Qian, Hengyu;  Wang, Quanling;  Dong, Huichao;  Yan, Shihai;  Zhang, Chunxia;  Li, Junhua
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The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2012, 卷号: 18, 期号: 4, 页码: 1355-1364
Authors:  Li, Tong;  Yan, Shihai;  Yao, Lishan
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Cellobiohydrolase  Cellulose  Thermodynamic Integration  Molecular Dynamics  Free Energy  
Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline 期刊论文
ACTA CHIMICA SINICA, 2011, 卷号: 69, 期号: 15, 页码: 1743-1750
Authors:  Yang Guohui;  Li Yanxin;  Yan Shihai;  Dai Li;  Zhao Bin
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2-[(4-chlorophenylimino)Methyl]-8-hydroxyquinoline  Proton Transfer  Transition State  Hydrogen Bond  Activation Energy