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上海药物研究所 [7]
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OAI收割 [36]
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期刊论文 [36]
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2022 [1]
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Cell Biolo... [1]
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Replica Exchange Molecular Dynamics
期刊论文
OAI收割
PROGRESS IN CHEMISTRY, 2022, 卷号: 34, 期号: 2, 页码: 384-396
作者:
Peng, Cheng
;
Wu, Leyun
;
Xu, Zhijian
;
Zhu, Weiliang
  |  
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2022/08/16
replica exchange molecular dynamics
variation
sampling efficiency
number of replica
conformational change
A High-Resolution Ternary Model Demonstrates How PEGylated 2D Nanomaterial Stimulates Integrin alpha(v)beta(8) on Cell Membrane
期刊论文
OAI收割
ADVANCED SCIENCE, 2021, 页码: 12
作者:
Zhang, Xiao
;
Ding, Zhaowen
;
Ma, Guanghui
;
Wei, Wei
  |  
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2021/08/31
Conformational Changes
Integrin Activation
Molecular Dynamics Simulations
Passivated 2d Nanomaterials
Ternary Model
Kinetic assays of DNA polymerase fidelity: A theoretical perspective beyond Michaelis-Menten kinetics
期刊论文
OAI收割
PHYSICAL REVIEW E, 2021, 卷号: 104, 期号: 1, 页码: 14408
作者:
Li, Qiu-Shi
;
Shu, Yao-Gen
;
Ou-Yang, Zhong-Can
;
Li, Ming
  |  
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2021/09/27
NUCLEOTIDE INCORPORATION
CONFORMATIONAL-CHANGES
SPONTANEOUS MUTATION
TRANSLOCATION STEP
MECHANISM
REPLICATION
EXONUCLEASE
SELECTION
DYNAMICS
BINDING
Electrostatic interactions determine entrance/release order of substrates in the catalytic cycle of adenylate kinase
期刊论文
OAI收割
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2019, 卷号: 87, 期号: 4, 页码: 337-347
作者:
Ye, Chun
;
Ding, Chengtao
;
Ma, Rongsheng
;
Wang, Junfeng
;
Zhang, Zhiyong
  |  
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2020/07/14
conformational transition
domain motion
enhanced sampling
molecular dynamics simulation
protein dynamics
How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the kappa-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation
期刊论文
OAI收割
ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 3, 页码: 1575-1584
作者:
An, Xiaoli
;
Bai, Qifeng
;
Bing, Zhitong
;
Zhou, Shuangyan
;
Shi, Danfeng
  |  
收藏
  |  
浏览/下载:67/0
  |  
提交时间:2019/11/10
kappa-opioid receptor
Gaussian accelerated molecular dynamics simulation
agonist
antagonist
conformational change
Allostery in Drug Development
期刊论文
OAI收割
PROTEIN ALLOSTERY IN DRUG DISCOVERY, 2019, 卷号: 1163, 页码: 1-23
作者:
Cheng, Xi
;
Jiang, Hualiang
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2020/07/01
Allosteric perturbation
Biased agonists
Conformational changes
Protein dynamics
Rational drug design
Ethylene glycol solution-induced DNA conformational transitions
期刊论文
OAI收割
CHINESE PHYSICS B, 2018, 卷号: 27
作者:
Zhang, Nan
;
Li, Ming-Ru
;
Zhang, Feng-Shou
  |  
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2019/03/27
DNA conformational transitions
ethylene glycol
molecular dynamics simulations
Characterization of the interaction interface and conformational dynamics of human TGIF1 homeodomain upon the binding of consensus DNA
期刊论文
OAI收割
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 2018, 卷号: 1866, 期号: 10, 页码: 1021-1028
作者:
Li, Shuangli
;
Hu, Rui
;
Yao, Haijie
;
Long, Dong
;
Luo, Fan
  |  
收藏
  |  
浏览/下载:56/0
  |  
提交时间:2018/11/05
TG interacting factor-1
DNA recognition
Interaction interface
Conformational dynamics
NMR spectroscopy
Deciphering the role of dimer interface in intrinsic dynamics and allosteric pathways underlying the functional transformation of DNMT3A
期刊论文
OAI收割
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2018, 卷号: 1862, 期号: 7, 页码: 1667-1679
作者:
Liang, Zhongjie
;
Hu, Junchi
;
Yan, Wenying
;
Jiang, Hualiang
;
Hu, Guang
  |  
收藏
  |  
浏览/下载:39/0
  |  
提交时间:2019/01/08
Conformational dynamics
Allosteric communication
Elastic network models, network theory, coevolution analysis