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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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View/Download:1/0
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Submit date:2020/12/16
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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  |  
Submit date:2020/12/20
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)
Favorite
  |  
View/Download:8/0
  |  
Submit date:2020/08/29
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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View/Download:18/0
  |  
Submit date:2020/07/13
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)
Favorite
  |  
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Submit date:2020/12/16
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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Submit date:2020/08/06
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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Submit date:2020/08/27
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.
Favorite
  |  
View/Download:4/0
  |  
Submit date:2020/08/04
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
Favorite
  |  
View/Download:1/0
  |  
Submit date:2020/08/20
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