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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  
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  
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 2, 页码: 551-558
Authors:  Xu, Peijun;  Shen, Hujun;  Yang, Lu;  Ding, Yang;  Li, Beibei;  Shao, Ying;  Mao, Yingchen;  Li, Guohui;  Yingchen Mao;  Li GH(李国辉)
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Ab Initio Qm  Amoeba Force Field  Coarse-grained Model  Diffusion Coefficient  Radial Distribution Function  
Exploring the Proton Conductance and Drug Resistance of BM2 Channel through Molecular Dynamics Simulations and Free Energy Calculations at Different pH Conditions 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 卷号: 117, 期号: 4, 页码: 982-988
Authors:  Zhang, Yuxin;  Shen, Hujun;  Zhang, Mingbo;  Li, Guohui;  Li GH(李国辉)
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A Structural-Based Strategy for Recognition of Transcription Factor Binding Sites 期刊论文
PLOS ONE, 2013, 卷号: 8, 期号: 1, 页码: 52460
Authors:  Xu, Beisi;  Schones, Dustin E.;  Wang, Yongmei;  Liang, Haojun;  Li, Guohui;  Li GH(李国辉)
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Controlled b-protonation and [4+2] cycloaddition of enals and chalcones via N-heterocyclic carbeneacid catalysis: toward substrate independent reaction 期刊论文
Chemical Communications, 2013, 页码: 261
Authors:  ZhenqianFu;  Sun H(孙慧);  ShaojinChen;  BhoopendraTiwari;  Li GH(李国辉);  YongguiRobinChi
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