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A Density Functional Theory Study on the Catalytic Mechanism of Hydroxycinnamoyl-CoA Hydratase-Lyase 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 卷号: 114, 期号: 4, 页码: 249-254
作者:  Ma, Guangcai;  Li, Yulin;  Wei, Lixin;  Liu, Yongjun;  Liu, Chengbu
浏览  |  Adobe PDF(708Kb)  |  收藏  |  浏览/下载：369/100  |  提交时间：2014/12/19
Hydroxycinnamoyl-coa Hydratase-lyase  Density Functional Theory Method  Catalytic Mechanism  Substrate Specificity  
The structures and properties of halogen bonds involving polyvalent halogen in complexes of FXOn (X = Cl, Br; n=0-3)-CH3CN 期刊论文
NEW JOURNAL OF CHEMISTRY, 2014, 卷号: 38, 期号: 3, 页码: 1256-1263
作者:  Cheng, Na;  Bi, Fuzhen;  Liu, Yongjun;  Zhang, Changqiao;  Liu, Chengbu
收藏  |  浏览/下载：261/0  |  提交时间：2014/12/19
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 9, 页码: 3821-3829
作者:  Cheng, Na;  Liu, Yongjun;  Zhang, Changqiao;  Liu, Chengbu
Adobe PDF(645Kb)  |  收藏  |  浏览/下载：597/153  |  提交时间：2014/05/09
Dft  Halogen Bonds  Iodoperfluoroarenes  Metal Halide  Nbo  
Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 44, 页码: 17-25
作者:  Sheng, Xiang;  Gao, Jun;  Liu, Yongjun;  Liu, Chengbu
Adobe PDF(2598Kb)  |  收藏  |  浏览/下载：941/138  |  提交时间：2014/05/09
Saccharopine Dehydrogenase  L-lysine Biosynthesis  Density Functional Theory (Dft) Method  Proton Shuttle  Reaction Mechanism  
Theoretical study on the deglycosylation mechanism of rice BGlu1 beta-glucosidase 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 卷号: 113, 期号: 8, 页码: 1071-1075
作者:  Wang, Jinhu;  Hou, Qianqian;  Sheng, Xiang;  Gao, Jun;  Liu, Yongjun;  Liu, Chengbu;  Wang, JH (reprint author), Shandong Univ, Sch Chem & Chem Engn, Minist Educ, Key Lab Colloid & Interface Chem, Jinan 250100, Shandong, Peoples R China.
Adobe PDF(581Kb)  |  收藏  |  浏览/下载：479/119  |  提交时间：2014/05/09
Qm  Mm  Deglycosylation  -glucosidases  Laminaribiose  Reaction Mechanism  
Theoretical studies on the common catalytic mechanism of transketolase by using simplified models 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 39, 页码: 23-28
作者:  Sheng, Xiang;  Liu, Yongjun;  Liu, Chengbu
Adobe PDF(955Kb)  |  收藏  |  浏览/下载：496/118  |  提交时间：2014/05/09
Transketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  2-carbon Fragment Transfer  
A QM/MM study on the catalytic mechanism of pyruvate decarboxylase 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2012, 卷号: 131, 期号: 10
作者:  Hou, Qianqian;  Gao, Jun;  Liu, Yongjun;  Liu, Chengbu
浏览  |  Adobe PDF(606Kb)  |  收藏  |  浏览/下载：755/205  |  提交时间：2013/03/15
Pyruvate Decarboxylase  Decarboxylation  Protonation State  Combined Qm/mm  Reaction Mechanism  
QM/MM investigation on the catalytic mechanism of Bacteroides thetaiotaomicron alpha-glucosidase BtGH97a 期刊论文
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 2012, 卷号: 1824, 期号: 5, 页码: 750-758
作者:  Wang, Jinhu;  Sheng, Xiang;  Zhao, Yi;  Liu, Yongjun;  Liu, Chengbu
浏览  |  Adobe PDF(1814Kb)  |  收藏  |  浏览/下载：734/144  |  提交时间：2013/03/15
Btgh97a  Pnp-glc  Qm/mm  Reaction Mechanism  
QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2011, 卷号: 30, 期号: 14, 页码: 148-152
作者:  Wang, Jinhu;  Hou, Qianqian;  Dong, Lihua;  Liu, Yongjun;  Liu, Chengbu
浏览  |  Adobe PDF(420Kb)  |  收藏  |  浏览/下载：1129/278  |  提交时间：2011/12/14
Glycosylation  Beta-glucosidases  Qm/mm  Laminaribiose  Mechanism  
Theoretical studies on the interactions of XIAP-BIR3 domain with bicyclic and tricyclic core monovalent Smac mimetics 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2010, 卷号: 29, 期号: 3, 页码: 354-362
作者:  Ling, Baoping;  Dong, Lihua;  Zhang, Rui;  Wang, Zhiguo;  Liu, Yongjun;  Liu, Chengbu
收藏  |  浏览/下载：738/0  |  提交时间：2011/12/13
Smac Mimetics  Caspase-9  Xiap-bir3  Molecular Docking  Molecular Dynamics Simulations  Binding Free Energy