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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)
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Aurora a  Molecular Dynamics Simulations  Mm-pb/gbsa  
Theoretical study on the structures and properties of mixtures of urea and choline chloride 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 6, 页码: 2433-2441
Authors:  Sun, Hui;  Li, Yan;  Wu, Xue;  Li, Guohui;  Li GH(李国辉)
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Deep Eutectic Solvent  Dynamic Structure  Property  Molecular Dynamic Simulation  
Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 卷号: 117, 期号: 17, 页码: 4789-4797
Authors:  Sun, Hui;  Chu, Huiying;  Fu, Ting;  Shen, Hujun;  Li, Guohui;  Li GH(李国辉)
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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)
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Ace  Different Conformations  Binding Mode  Interaction Energy  
Exploring the Relationship between Sequences, Structures, Dynamical Behaviors and Functions of New Type Protein Drugs: DARPins 期刊论文
CURRENT PHARMACEUTICAL DESIGN, 2013, 卷号: 19, 期号: 12, 页码: 2308-2317
Authors:  Wu, Xue;  Shi, Yue;  Ren, Pengyu;  Wang, Deping;  Li, Guohui;  Li GH(李国辉)
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Molecular Dynamics Simulation Darpins Protein Drug  Dynamical Cross Correlation Stability  
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSwith Various Partial Charge Models 期刊论文
Current Pharmaceutical Design, 2013, 卷号: 19, 页码: 2293
Authors:  Fu T(付婷);  Zhong Jin;  Zhilong Xiu;  Li GH(李国辉)
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COMPARING FOLDING MECHANISMS OF DIFFERENT PRION PROTEINS BY Go MODEL 期刊论文
Journal of Theoretical and Computational Chemistry, 2013, 卷号: 12, 期号: 8, 页码: 1341004
Authors:  Wu X(吴雪);  Fu T(付婷);  ZHI-LONG XIU;  LIU YIN;  JIN-GUANG WANG;  Li GH(李国辉)
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QMMM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3 期刊论文
Canadian Journal of Chemistry, 2013, 卷号: 91, 页码: 605
Authors:  Chu YZ;  Li GH(李国辉);  Guo Hong
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Molecular Dynamic Simulation Insights into the Normal State and Restoration of p53 Function 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2012, 卷号: 13, 期号: 8, 页码: 9709-9740
Authors:  Fu, Ting;  Min, Hanyi;  Xu, Yong;  Chen, Jianzhong;  Li, Guohui;  Li GH(李国辉)
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P53  Mdm2  Mdmx  Molecular Dynamic Simulation  Conformational Change  Protein-protein Interaction  Protein-ligand Interaction  
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)
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Chitinases  Chitinase Inhibitors  Computer-aided Approach