兰州大学机构库

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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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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  
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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Stabilities and structures of islet amyloid polypeptide (IAPP(22-28)) oligomers: From dimer to 16-mer 期刊论文
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2014, 卷号: 1840, 期号: 1, 页码: 357-366
Authors:  Guo, JJ;  Zhang, Y;  Ning, LL;  Jiao, PZ;  Liu, HX(刘焕香);  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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Nucleation  Amyloid fibril  Molecular dynamics simulation  Islet amyloid polypeptide (residues 22-28)  Type II diabetes  
Influence of the pathogenic mutations T188K/R/A on the structural stability and misfolding of human prion protein: Insight from molecular dynamics simulations 期刊论文
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2012, 卷号: 1820, 期号: 2
Authors:  Guo, JJ;  Ning, LL;  Ren, H;  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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Familial Creutzfeldt -Jakob disease  Familial prion disease  Molecular dynamics simulation  T188K/R/A mutant  
Mechanical Model for Catch-Bond-Mediated Cell Adhesion in Shear Flow 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2020, 卷号: 21, 期号: 2
Authors:  Li, Long;  Kang, Wei;  Wang, Jizeng
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catch bond  rolling adhesion  Markovian process  shear rate  flow-enhanced adhesion  bistability  
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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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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Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations 期刊论文
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2021, 卷号: 104, 期号: 9, 页码: 4479-4491
Authors:  Sun, Mengli;  Jahn, Sandro;  Peng, Haibo;  Zhang, Xiaoyang;  Wang, Tieshan;  Kowalski, Piotr M.
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irradiation effectsMD simulationsmechanical propertiesnuclear wastesodium borosilicate glassesstructureYoung's modulus  Elasticmoduli  Irradiation  Sodiumcompounds  Vickershardness  Atomisticmodeling  Atomisticsimulations  Elasticparameters  Experimentaltechniques  Glasscompositions  Internalenergies  Sodiumborosilicateglass  Structuralevolution  
The role of Cys179-Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations 期刊论文
JOURNAL OF MOLECULAR MODELING, 2014, 卷号: 20, 期号: 2
Authors:  Ning, LL;  Guo, JJ;  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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Molecular dynamics simulation  Prion diseases  Disulfide bond  Misfolding