兰州大学机构库

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Molecular Modeling Study of Checkpoint Kinase 1 Inhibitors by Multiple Docking Strategies and Prime/MM-GBSA Calculation 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 卷号: 32, 期号: 13
Authors:  Du, J;  Sun, HJ;  Xi, LL;  Li, JZ;  Yang, Y(杨瑛);  Liu, HX;  Yao, XJ(姚小军);  Du, J (reprint author), Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
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Checkpoint Kinase 1 Inhibitors  Induced-fit Docking  Qm/mm Docking  Binding-free Energy  Prime/mm-gbsa  
Search for beta(2) Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations 期刊论文
PLoS One, 2014, 卷号: 9, 期号: 9, 页码: -
Authors:  Bai, QF;  Shao, YH;  Pan, DB;  Zhang, Y;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Dept 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  
A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90 alpha inhibitors 期刊论文
JOURNAL OF MOLECULAR MODELING, 2011, 卷号: 17, 期号: 12, 页码: 3241-3250
Authors:  Yang, Y;  Liu, HX(刘焕香);  Du, J;  Qin, J;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Key Lab Preclin Study New Drugs Gansu Prov, Lanzhou 730000, Peoples R China.
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Alignment  CoMFA  CoMSIA  Hsp90 alpha inhibitors  Molecular docking  Pharmacophore model  
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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Discovery of Novel Inhibitor for WNT/beta-Catenin Pathway by Tankyrase 1/2 Structure-Based Virtual Screening 期刊论文
MOLECULES, 2020, 卷号: 25, 期号: 7
Authors:  Li, Bo;  Liang, Jinxia;  Lu, Feng;  Zeng, Guandi;  Zhang, Jindao;  Ma, Yinxing;  Liu, Peng;  Wang, Qin;  Zhou, Qian;  Chen, Liang...Li, Bo;  Liang, Jinxia;  Lu, Feng;  Zeng, Guandi;  Zhang, Jindao;  Ma, Yinxing;  Liu, Peng;  Wang, Qin;  Zhou, Qian;  Chen, Liang
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tankyrase 1  2 inhibitors  WNT  beta-catenin signaling pathway  virtual screening  dock  antitumor  
Study on the activity of non-purine xanthine oxidase inhibitor by 3D-QSAR modeling and molecular docking 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2013, 卷号: 1051
Authors:  Li, PZ;  Tian, YL;  Zhai, HL(翟红林);  Deng, FF;  Xie, MH;  Zhang, XY(张晓昀);  Zhai, HL (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Peoples R China.
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Xanthine oxidase  Non-purine xanthine oxidase inhibitors  CoMFA  CoMSIA  Molecular docking  
Rational Prediction of the Herbicidal Activities of Novel Protoporphyrinogen Oxidase Inhibitors by Quantitative Structure-Activity Relationship Model Based on Docking-Guided Active Conformation 期刊论文
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 2009, 卷号: 57, 期号: 20
Authors:  Lei, BL;  Li, JZ;  Lu, J;  Du, J;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
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Protoporphyrinogen Oxidase (Ppo)  Molecular Docking  Quantitative Structure-activity Relationship (Qsar)  Genetic Algorithm-multiple Linear Regression (Ga-mlr)  
Molecular Dynamics Simulation, Free Energy Calcuiation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors 期刊论文
Journal of Chemical Information and Modeling, 2011, 卷号: 51, 期号: 3
Authors:  Yang, Y(杨瑛);  Qin, J;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
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