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Theoretical study of the hydrolysis mechanism of 2-pyrone-4,6-dicarboxylate (PDC) catalyzed by LigI 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2015, 卷号: 61, 页码: 21-29
作者:  Zhang, Shujun;  Ma, Guangcai;  Liu, Yongjun;  Ling, Baoping
浏览  |  Adobe PDF(3500Kb)  |  收藏  |  浏览/下载：269/112  |  提交时间：2015/12/17
Ligi  2-pyrone-4  6-dicarboxylate Lactonase  Qm/mm  2-pyrone-4  Hydrolysis Mechanism  6-dicarboxylate (Pdc)  
A QM/MM study of the catalytic mechanism of aspartate ammonia lyase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2014, 卷号: 51, 页码: 113-119
作者:  Zhang, Jing;  Liu, Yongjun
浏览  |  Adobe PDF(2157Kb)  |  收藏  |  浏览/下载：370/86  |  提交时间：2014/12/19
Aspartate Ammonia Lyase  Qm/mm  Mutation  Reaction Mechanism  L-aspartate  
Insight into the mechanism of aminomutase reaction: A case study of phenylalanine aminomutase by computational approach 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 46, 页码: 65-73
作者:  Wang, Kang;  Hou, Qianqian;  Liu, Yongjun;  Liu, YJ (reprint author), Shandong Univ, Sch Chem & Chem Engn, Key Lab Theoret & Computat Chem Univ Shandong, Jinan 250100, Shandong, Peoples R China.
Adobe PDF(2540Kb)  |  收藏  |  浏览/下载：453/86  |  提交时间：2014/05/09
Aminomutase  Density Functional Calculations  Enzymatic Reaction Mechanisms  Phenylalanine Aminomutase  Stereochemistry  
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：961/145  |  提交时间：2014/05/09
Saccharopine Dehydrogenase  L-lysine Biosynthesis  Density Functional Theory (Dft) Method  Proton Shuttle  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：512/125  |  提交时间：2014/05/09
Transketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  2-carbon Fragment Transfer  
Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis L-alanine dehydrogenase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2012, 卷号: 35, 页码: 1-10
作者:  Ling, Baoping;  Sun, Min;  Bi, Siwei;  Jing, Zhihong;  Liu, Yongjun
浏览  |  Adobe PDF(3496Kb)  |  收藏  |  浏览/下载：741/158  |  提交时间：2013/03/15
L-alanine Dehydrogenase  Mycobacterium Tuberculosis  Principle Component Analysis  Free Energy Landscape  Molecular Dynamics Simulations  
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：1174/291  |  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：761/0  |  提交时间：2011/12/13
Smac Mimetics  Caspase-9  Xiap-bir3  Molecular Docking  Molecular Dynamics Simulations  Binding Free Energy  
Docking and molecular dynamics studies toward the binding of new natural phenolic marine inhibitors and aldose reductase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 卷号: 28, 期号: 2, 页码: 162-169
作者:  Wang, Zhiguo;  Ling, Baoping;  Zhang, Rui;  Suo, Yourui;  Liu, Yongjun;  Yu, Zhangyu;  Liu, Chengbu
浏览  |  Adobe PDF(603Kb)  |  收藏  |  浏览/下载：1745/329  |  提交时间：2009/12/24
Phenolic Aris  Aldose Reductase  Molecular Docking  Dynamics  Inhibition  
Theoretical studies on the interaction of modified pyrimidines and purines with purine riboswitch 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 卷号: 28, 期号: 1, 页码: 37-45
作者:  Ling, Baoping;  Wang, Zhiguo;  Zhang, Rui;  Meng, Xianghua;  Liu, Yongjun;  Zhang, Changqiao;  Liu, Chengbu
收藏  |  浏览/下载：552/0  |  提交时间：2011/12/13
Pyrimidine  Purine  Purine Riboswitch  Docking  Molecular Dynamics