兰州大学机构库

Browse/Search Results:  1-10 of 142 Help

Selected(0)Clear Items/Page:    Sort:
Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis 期刊论文
Journal of Chemical Information and Modeling, 2013, 卷号: 53, 期号: 1
Authors:  Xue, WW;  Jin, XJ;  Ning, LL;  Wang, MX;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
Adobe PDF(2714Kb)  |  Favorite  |    Submit date:2014/12/05
Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis 期刊论文
Journal of Chemical Information and Modeling, 2014, 卷号: 54, 期号: 2
Authors:  Xue, Weiwei;  Ban, Yihe;  Liu, Huanxiang;  Yao, Xiaojun
Adobe PDF(2670Kb)  |  Favorite  |    Submit date:2014/12/05
Uncovering the Resistance Mechanism of Mycobacterium tuberculosis to Rifampicin Due to RNA Polymerase H451D/Y/R Mutations From Computational Perspective 期刊论文
Frontiers in Chemistry, 2019, 卷号: 7
Authors:  Zhang, Qianqian;  An, Xiaoli;  Liu, Hongli;  Wang, Shuo;  Xiao, Tong;  Liu, Huanxiang
Adobe PDF(1321Kb)  |  Favorite  |    Submit date:2020/08/28
tuberculosis  rifampicin  drug resistance  molecular dynamics simulation  molecular mechanics generalized-Born surface area  dynamic network analysis  
Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598 期刊论文
ANTIVIRAL RESEARCH, 2014, 卷号: 104
Authors:  Xue, Weiwei;  Jiao, Pingzu;  Liu, Huanxiang;  Yao, Xiaojun
Adobe PDF(3600Kb)  |  Favorite  |    Submit date:2014/12/05
HCV NS5B polymerase  Mutation-induced drug resistance  Molecular docking  MD simulation  Binding free energy calculation  Residue interaction network  
Computational Study on the Inhibitor Binding Mode and Allosteric Regulation Mechanism in Hepatitis C Virus NS3/4A Protein 期刊论文
PLoS One, 2014, 卷号: 9, 期号: 2
Authors:  Xue, Weiwei;  Yang, Ying;  Wang, Xiaoting;  Liu, Huanxiang;  Yao, Xiaojun
Adobe PDF(3298Kb)  |  Favorite  |    Submit date:2014/12/05
Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis 期刊论文
MOL BIOSYST, 2012, 卷号: 8, 期号: 10
Authors:  Xue, WW;  Wang, MX;  Jin, XJ;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, State Key Lab Appl Organ Chem, Dept Chem, Lanzhou 730000, Peoples R China.
Adobe PDF(5525Kb)  |  Favorite  |    Submit date:2014/12/05
Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations 期刊论文
MOL BIOSYST, 2014, 卷号: 10, 期号: 7, 页码: 1958-1967
Authors:  Bai, Qifeng;  Shi, Danfeng;  Zhang, Yang;  Liu, Huanxiang;  Yao, Xiaojun
Adobe PDF(3805Kb)  |  Favorite  |    Submit date:2015/05/21
Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation 期刊论文
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2014, 卷号: 1840, 期号: 7, 页码: 2128-2138
Authors:  Bai, Qifeng;  Shen, Yulin;  Jin, Nengzhi;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
Adobe PDF(2587Kb)  |  Favorite  |    Submit date:2015/05/21
Smoothened receptor  Molecular dynamics simulation  Metadynamics  Free energy calculation  GPCR  
Molecular Basis of the Interaction for an Essential Subunit PA-PB1 in Influenza Virus RNA Polymerase: Insights from Molecular Dynamics Simulation and Free Energy Calculation 期刊论文
MOLECULAR PHARMACEUTICS, 2010, 卷号: 7, 期号: 1, 页码: 75-85
Authors:  Liu, Huanxiang;  Yao, Xiaojun
Adobe PDF(611Kb)  |  Favorite  |    Submit date:2015/12/29
Influenza virus RNA polymerase  protein-protein interaction  molecular dynamics simulation  free energy calculation  structure-based drug design  
Understanding the recognition mechanisms of Z alpha domain of human editing enzyme ADAR1 (hZ alpha(ADAR1)) and various Z-DNAs from molecular dynamics simulation 期刊论文
JOURNAL OF MOLECULAR MODELING, 2014, 卷号: 20, 期号: 11, 页码: -
Authors:  Wang, Qianqian;  Li, Lanlan;  Wang, Xiaoting;  Liu, Huanxiang;  Yao, Xiaojun
Adobe PDF(2905Kb)  |  Favorite  |    Submit date:2015/12/29
Binding free energy  Molecular dynamics simulation  Protein-DNA interaction  Recognition mechanism