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Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 卷号: 134, 期号: 12
作者:  Cheng, Na;  Liu, Yongjun;  Zhang, Changqiao
浏览  |  Adobe PDF(1707Kb)  |  收藏  |  浏览/下载：261/63  |  提交时间：2015/12/17
Halogen Bonds  Hydrogen Bonds  Mp2  Aim Analysis  Aromatic Clusters Mal3-  
QM/MM study on the catalytic mechanism of cyclohexane-1,2-dione hydrolase (CDH) 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2013, 卷号: 133, 期号: 2
作者:  Zhu, Wenyou;  Liu, Yongjun;  Liu, YJ (reprint author), Shandong Univ, Sch Chem & Chem Engn, Key Lab Colloid & Interface Chem, Minist Educ, Jinan 250100, Shandong, Peoples R China.
Adobe PDF(693Kb)  |  收藏  |  浏览/下载：894/145  |  提交时间：2014/05/09
Cyclohexane-1  Reaction Mechanism  2-dione (Cdo)  Cyclohexane-1  Qm/mm  2-dione Hydrolase (Cdh)  Thiamine Diphosphate (Thdp)-dependent Enzyme  
QM/MM study of the conversion mechanism of lysine to methylornithine catalyzed by methylornithine synthase (PylB) 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2013, 卷号: 132, 期号: 9
作者:  Zhu, Wenyou;  Liu, Yongjun;  Zhang, Rui;  Liu, YJ (reprint author), Shandong Univ, Sch Chem & Chem Engn, Key Lab Colloid & Interface Chem, Minist Educ, Jinan 250100, Shandong, Peoples R China.
Adobe PDF(628Kb)  |  收藏  |  浏览/下载：472/105  |  提交时间：2014/05/09
Lysine  Methylornithine  Reaction Mechanism  Qm/mm  Methylornithine Synthase (Pylb)  
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
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Pyruvate Decarboxylase  Decarboxylation  Protonation State  Combined Qm/mm  Reaction Mechanism