兰州大学机构库

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A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction 期刊论文
Journal of Physics Condensed Matter, 2020, 卷号: 33, 期号: 4
Authors:  Yang, Xing;  Wang, Yuwei;  Xiao, Ruining;  Liu, HX(刘焕香);  Bing, Zhitong;  Zhang, Yang;  Yao, XJ(姚小军)
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Calculations  Carbon  Elastic moduli  Fits and tolerances  Molecular dynamics  Nanoelectronics  Narrow band gap semiconductors  Optoelectronic devicesAb initio molecular dynamics simulation  Carbon allotropes  Cohesive energies  Electronics fields  First-principles calculation  Indirect band gap  Tetragonal lattices  Two Dimensional (2 D)  
Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 8
Authors:  Han, Wenya;  Shi, Yuqi;  Su, Jie;  Zhao, Zhennan;  Wang, X(王欣);  Li, JZ(李加忠);  Liu, HX(刘焕香)
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prostate cancer  androgen receptor  traditional Chinese medicine  virtual screening  activity evaluation  
Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation 期刊论文
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, 2020, 卷号: 64, 期号: 7
Authors:  Zhang, Qianqian;  Tan, Shuoyan;  Xiao, Tong;  Liu, Hongli;  Shah, Syed Jawad Ali;  Liu, HX(刘焕香)
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dynamic network analysis  GaMD simulation  MM-GBSA  Mycobacterium tuberculosis RNA polymerase  rifampin resistance  
The misfolding mechanism of the key fragment R3 of tau protein: a combined molecular dynamics simulation and Markov state model study 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 19, 页码: 10968-10980
Authors:  Liu, Hongli;  Zhong, Haiyang;  Xu, Zerong;  Zhang, Qianqian;  Shah, Syed Jawad Ali;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
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The misfolding mechanism of the key fragment R3 of tau protein: A combined molecular dynamics simulation and Markov state model study 期刊论文
Physical Chemistry Chemical Physics, 2020, 卷号: 22, 期号: 19, 页码: 10968-10980
Authors:  Liu, Hongli;  Zhong, Haiyang;  Xu, Zerong;  Zhang, Qianqian;  Shah, Syed Jawad Ali;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
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Conformations  Hydrogen bonds  Neurodegenerative diseases  Proteins  Regression analysisDisordered structures  Hydrogen bonding interactions  Microtubule associated protein  Molecular dynamics simulations  Neurofibrillary tangles  Structural characteristics  Structural rearrangement  Transition path theories  
Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics Simulations 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 5, 页码: 772-782
Authors:  Xu, Zerong;  Liu, Hongli;  Wang, Shuo;  Zhang, Qianqian;  Yao, Xiaojun;  Zhou, Shuangyan;  Liu, HX(刘焕香)
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Prion  H2 C-terminus  misfolding  conformational transition  metadynamics  
Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 628-637
Authors:  An, Xiaoli;  Bai, QF(白启峰);  Bing, Zhitong;  Liu, Hongli;  Zhang, Qianqian;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
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CC chemokine receptor 2  orthosteric antagonist  allosteric antagonist  binding cooperativity  metadynamics simulation  Gaussian accelerated MD simulation  
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity 期刊论文
ENVIRONMENTAL HEALTH PERSPECTIVES, 2020, 卷号: 128, 期号: 2
Authors:  Mansouri, Kamel;  Kleinstreuer, Nicole;  Abdelaziz, Ahmed M.;  Alberga, Domenico;  Alves, Vinicius M.;  Andersson, Patrik L.;  Andrade, Carolina H.;  Bai, Fang;  Balabin, Ilya;  Ballabio, Davide...Mansouri, Kamel;  Kleinstreuer, Nicole;  Abdelaziz, Ahmed M.;  Alberga, Domenico;  Alves, Vinicius M.;  Andersson, Patrik L.;  Andrade, Carolina H.;  Bai, Fang;  Balabin, Ilya;  Ballabio, Davide;  Benfenati, Emilio;  Bhhatarai, Barun;  Boyer, Scott;  Chen, Jingwen;  Consonni, Viviana;  Farag, Sherif;  Fourches, Denis;  Garcia-Sosa, Alfonso T.;  Gramatica, Paola;  Grisoni, Francesca;  Grulke, Chris M.;  Hong, Huixiao;  Horvath, Dragos;  Hu, Xin;  Huang, Ruili;  Jeliazkova, Nina;  Li, JZ(李加忠);  Li, Xuehua;  Liu, HX(刘焕香);  Manganelli, Serena;  Mangiatordi, Giuseppe F.;  Maran, Uko;  Marcou, Gilles;  Martin, Todd;  Muratov, Eugene;  Dac-Trung Nguyen;  Nicolotti, Orazio;  Nikolov, Nikolai G.;  Norinder, Ulf;  Papa, Ester;  Petitjean, Michel;  Piir, Geven;  Pogodin, Pavel;  Poroikov, Vladimir;  Qiao, Xianliang;  Richard, Ann M.;  Roncaglioni, Alessandra;  Ruiz, Patricia;  Rupakheti, Chetan;  Sakkiah, Sugunadevi;  Sangion, Alessandro;  Schramm, Karl-Werner;  Selvaraj, Chandrabose;  Shah, Imran;  Sild, Sulev;  Sun, Lixia;  Taboureau, Olivier;  Tang, Yun;  Tetko, Igor, V;  Todeschini, Roberto;  Tong, Weida;  Trisciuzzi, Daniela;  Tropsha, Alexander;  Van Den Driessche, George;  Varnek, Alexandre;  Wang, Zhongyu;  Wedebye, Eva B.;  Williams, Antony J.;  Xie, Hongbin;  Zakharov, Alexey, V;  Zheng, Ziye;  Judson, Richard S.
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Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations 期刊论文
FRONTIERS IN CHEMISTRY, 2019, 卷号: 7
Authors:  Bai, QF(白启峰);  Tan, Shuoyan;  Perez-Sanchez, Horacio;  Feng, Haixia;  Feng, Liya;  Liu, HX(刘焕香);  Yao, Xiaojun
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G-protein-coupled receptors  glucagon receptor  molecular dynamics simulations  accelerated molecular dynamics simulations  conformation transition  
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, HX(刘焕香)
Favorite  |  View/Download:2/0  |  Submit date:2020/08/28
tuberculosis  rifampicin  drug resistance  molecular dynamics simulation  molecular mechanics generalized-Born surface area  dynamic network analysis