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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)
Adobe PDF(925Kb)  |  Favorite  |  View/Download:143/67  |  Submit date:2014/09/11
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)
Adobe PDF(587Kb)  |  Favorite  |  View/Download:115/47  |  Submit date:2014/09/11
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)
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Hces1  Binding Pattern  Molecular Simulations  
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  
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)
Adobe PDF(624Kb)  |  Favorite  |  View/Download:111/34  |  Submit date:2013/10/11
P53  Mdm2  Mdmx  Molecular Dynamic Simulation  Conformational Change  Protein-protein Interaction  Protein-ligand Interaction  
A Computational Study on Thiourea Analogs as Potent MK-2 Inhibitors 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2012, 卷号: 13, 期号: 6, 页码: 7057-7079
Authors:  Hao, Ming;  Ren, Hong;  Luo, Fang;  Zhang, Shuwei;  Qiu, Jieshan;  Ji, Mingjuan;  Si, Hongzong;  Li, Guohui;  QiuJieshan;  Li GH(李国辉)
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3d-qsar  Molecular Dynamics  Mk-2 Inhibitors  Comfa  Comsia  
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  
Identification of Novel Potential beta-N-Acetyl-D-Hexosaminidase Inhibitors by Virtual Screening, Molecular Dynamics Simulation and MM-PBSA Calculations 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2012, 卷号: 13, 期号: 4, 页码: 4545-4563
Authors:  Liu, Jianling;  Liu, Mengmeng;  Yao, Yao;  Wang, Jinan;  Li, Yan;  Li, Guohui;  Wang, Yonghua;  WangYonghua
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Beta-n-acetyl-d-hexosaminidase  Ofhex1  Inhibitor  Virtual Screening  Molecular Dynamics  Mm/pbsa