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UNDERSTANDING THE MOLECULAR MECHANISM OF BINDING MODES OF AURORA A INHIBITORS BY LONG TIME SCALE GPU DYNAMICS 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 8, 页码: 1341003
Authors:  Fu, Ting;  Wu, Xue;  Xiu, Zhilong;  Wang, Jinguang;  Yin, Liu;  Li, Guohui;  Li GH(李国辉)
Adobe PDF(2799Kb)  |  Favorite  |  View/Download:98/26  |  Submit date:2014/09/11
Aurora a  Molecular Dynamics Simulations  Mm-pb/gbsa  
Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors 期刊论文
CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2013, 卷号: 13, 期号: 10, 页码: 1211-1221
Authors:  Chu, Huiying;  Min, Hanyi;  Zhang, Mingbo;  Shen, Hujun;  Li, Guohui;  Hanyi Min;  Li GH(李国辉)
Adobe PDF(1836Kb)  |  Favorite  |  View/Download:141/61  |  Submit date:2014/09/11
Ace  Different Conformations  Binding Mode  Interaction Energy  
Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations 期刊论文
CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2013, 卷号: 13, 期号: 10, 页码: 1222-1233
Authors:  Chu, Huiying;  Min, Hanyi;  Zhang, Mingbo;  Shen, Hujun;  Li, Guohui;  Hanyi Min;  Li GH(李国辉)
Adobe PDF(2481Kb)  |  Favorite  |  View/Download:102/31  |  Submit date:2014/09/11
Hces1  Binding Pattern  Molecular Simulations  
Investigation of Family 18 Chitinases and Inhibitors by Computer-Aided Approaches 期刊论文
CURRENT DRUG TARGETS, 2012, 卷号: 13, 期号: 4, 页码: 502-511
Authors:  Chu, Huiying;  Wang, Jinan;  Shen, Hujun;  Yang, Yongliang;  Zhu, Weiliang;  Li, Guohui;  YangYongliang;  ZhuWeiliang;  Li GH(李国辉)
Adobe PDF(376Kb)  |  Favorite  |  View/Download:151/58  |  Submit date:2013/10/11
Chitinases  Chitinase Inhibitors  Computer-aided Approach