兰州大学机构库

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Ligand induced change of beta(2) adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 卷号: 16, 期号: 30, 页码: 15874-15885
Authors:  Bai, QF;  Perez-Sanchez, H;  Zhang, Y;  Shao, YH;  Shi, DF;  Liu, HX(刘焕香);  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China.
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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, QF;  Shen, YL;  Jin, NZ;  Liu, HX(刘焕香);  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Gansu, Peoples R China.
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Smoothened receptor  Molecular dynamics simulation  Metadynamics  Free energy calculation  GPCR  
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  
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, QF;  Shi, DF;  Zhang, Y;  Liu, HX(刘焕香);  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Gansu, Peoples R China.
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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  
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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An Overview of the Studies on Black Carbon and Mineral Dust Deposition in Snow and Ice Cores in East Asia 期刊论文
Journal of Meteorological Research, 2014, 卷号: 28, 期号: 3, 页码: 354-370
Authors:  Wang, X(王鑫);  Xu, BQ;  Ming, J;  Wang, X (reprint author), Lanzhou Univ, Coll Atmospher Sci, Key Lab Semiarid Climate Change, Minist Educ, Lanzhou 730000, Peoples R China.
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black carbon  mineral dust  ice core  seasonal snow  radiative forcing  Tibetan Plateau  
Computational Study on the Different Ligands Induced Conformation Change of beta 2 Adrenergic Receptor-Gs Protein Complex 期刊论文
PLoS One, 2013, 卷号: 8, 期号: 7
Authors:  Bai, QF;  Zhang, Y;  Ban, YH;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Peoples R China.
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Modeling a New Water Channel That Allows SET9 to Dimethylate p53 期刊论文
PLoS One, 2011, 卷号: 6, 期号: 5, 页码: -
Authors:  Bai, QF;  Shen, YL;  Yao, XJ(姚小军);  Wang, F;  Du, YP;  Wang, Q;  Jin, NZ;  Hai, J;  Hu, TJ;  Yang, JB(杨金波)...Bai, QF;  Shen, YL;  Yao, XJ(姚小军);  Wang, F;  Du, YP;  Wang, Q;  Jin, NZ;  Hai, J;  Hu, TJ;  Yang, JB(杨金波);  Bai, QF (reprint author), Lanzhou Univ, Sch Life Sci, Lanzhou 730000, Gansu, Peoples R China.
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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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