兰州大学机构库

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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, WW;  Yang, Y(杨瑛);  Wang, XT;  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.
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Structural Diversity and Initial Oligomerization of PrP106-126 Studied by Replica-Exchange and Conventional Molecular Dynamics Simulations 期刊论文
PLoS One, 2014, 卷号: 9, 期号: 2
Authors:  Ning, LL;  Guo, JJ;  Bai, QF;  Jin, NZ;  Liu, HX;  Yao, XJ(姚小军);  Liu, HX (reprint author), Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
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Combined molecular docking, molecular dynamics simulation and quantitative structure-activity relationship study of pyrimido[1,2-c] [1,3]benzothiazin-6-imine derivatives as potent anti-HIV drugs 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2014, 卷号: 1067, 页码: 1-13
Authors:  Deng, FF;  Xie, MH;  Zhang, XY(张晓昀);  Li, PZ;  Tian, YL;  Zhai, HL(翟红林);  Li, Y;  Zhang, XY (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Gansu, Peoples R China.
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MLR  SMILES  Molecular docking  Molecular dynamics  HIV inhibitors  
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.
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Stretching wormlike chains in narrow tubes of arbitrary cross-sections 期刊论文
Polymers, 2019, 卷号: 11, 期号: 12
Authors:  Li, M(李明);  Wang, JZ(王记增)
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wormlike chain model  tube confinement  arbitrary cross-section  force-extension relation  stretching  GBR model  Brownian dynamics simulation  
Study on the agonists for the human Toll-like receptor-8 by molecular modeling 期刊论文
MOL BIOSYST, 2014, 卷号: 10, 期号: 8, 页码: 2202-2214
Authors:  Deng, FF;  Ma, SY;  Xie, MH;  Zhang, XY(张晓昀);  Li, PZ;  Zhai, HL(翟红林);  Zhang, XY (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Gansu, Peoples R China.
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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, HX(刘焕香);  Yao, XJ(姚小军);  Liu, HX (reprint author), Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China.
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Influenza virus RNA polymerase  protein-protein interaction  molecular dynamics simulation  free energy calculation  structure-based drug design  
Molecular Dynamics Simulations to Investigate How PZM21 Affects the Conformational State of the mu-Opioid Receptor Upon Activation 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2020, 卷号: 21, 期号: 13
Authors:  Zhao, Zhennan;  Huang, Tingting;  Li, Jiazhong
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G protein-biased agonists  mu-opioid receptor (MOR)  morphine  PZM21  molecular dynamics  simulation  
Selective Inhibition of HDAC1 by Macrocyclic Polypeptide for the Treatment of Glioblastoma: A Binding Mechanistic Analysis Based on Molecular Dynamics 期刊论文
FRONTIERS IN MOLECULAR BIOSCIENCES, 2020, 卷号: 7
Authors:  Zhang, Yang;  Fu, Tingting;  Ren, Yuxiang;  Li, Fengcheng;  Zheng, Guoxun;  Hong, Jiajun;  Yao, Xiaojun;  Xue, Weiwei;  Zhu, Feng
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HDAC  macrocyclic peptides  molecular docking  MD simulation  binding free energies  interaction fingerprints  
Exploring the Influence of EGCG on the beta-Sheet-Rich Oligomers of Human Islet Amyloid Polypeptide (hIAPP(1-37)) and Identifying Its Possible Binding Sites from Molecular Dynamics Simulation 期刊论文
PLoS One, 2014, 卷号: 9, 期号: 4, 页码: -
Authors:  Wang, QQ;  Guo, JJ;  Jiao, PZ;  Liu, HX(刘焕香);  Yao, XJ(姚小军);  Liu, HX (reprint author), Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China.
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