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Bridging mechanical properties with atomic structures of polymorphic α-synuclein fibrils by single-molecule analysis and molecular dynamics simulations
期刊论文
AGGREGATE, 2025, 卷号: 6, 页码: e70023
作者:
Bi, Lulu
;
Li, Linge
;
Li, Xiang
;
Wu, Shaojuan
;
Zhang, Xia
Adobe PDF(4227Kb)
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收藏
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浏览/下载:110/6
|
提交时间:2025/02/24
Crystal atomic structure
Molecular docking
Molecular dynamics
Neurodegenerative diseases
Dynamics simulation
Mechanical
Molecular simulations
Optical-
Parkinson's disease
Property
Single molecule
Single-molecule analysis
Α-syn fibril
α-synuclein
Optimizing Biomimetic 3D Disordered Fibrous Network Structures for Lightweight, High-Strength Materials via Deep Reinforcement Learning
期刊论文
ADVANCED SCIENCE, 2025
作者:
Adobe PDF(5264Kb)
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浏览/下载:68/3
|
提交时间:2025/02/12
biomimetic
deep reinforcement learning
molecular dynamics simulations
network structures
stability optimization
Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies
期刊论文
JACS AU, 2024, 卷号: 4, 期号: 4, 页码: 1632-1645
作者:
Chao Xu
;
Xianglei Zhang
;
Lianghao Zhao
Adobe PDF(6628Kb)
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收藏
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浏览/下载:300/8
|
提交时间:2024/09/24
machine learning drug–target binding kinetics quantitative structure–kinetics relationship (QSKR) heat shock protein 90 (HSP90) molecular dynamics simulations
A RhoA structure with switch II flipped outward revealed the conformational dynamics of switch II region
期刊论文
JOURNAL OF STRUCTURAL BIOLOGY;, 2023, 卷号: 215, 期号: 2
作者:
Jiang, Hao
;
Zu, Shijia
;
Lu, Yu
;
Sun, Zhongya
;
Adeerjiang, Akejiang
Adobe PDF(8016Kb)
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收藏
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浏览/下载:268/0
|
提交时间:2023/03/24
Allosteric pocket
Crystal structures of RhoA
Dynamics of switch II
Molecular dynamics simulations
Small GTPases
Atomistic simulations of twin facets associated with three-dimensional {1¯011} twins in magnesium
期刊论文
JOURNAL OF MAGNESIUM AND ALLOYS, 2023, 卷号: 13, 期号: 2, 页码: 626-639
作者:
Zeng, Qiyu
;
Gong, Mingyu
;
Ma, Houyu
;
Shen, Yao
;
Nie, Jian-feng
Adobe PDF(9127Kb)
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收藏
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浏览/下载:225/1
|
提交时间:2023/09/08
Magnesium
Piles
Twinning
Atomistic simulations
Deformation mechanism
Deformation twinning
Energy
Molecular statics
Non equilibrium
Pile-ups
Twin boundaries
Twin domains
Twinning disconnection
MD Simulations Revealing Special Activation Mechanism of Cannabinoid Receptor 1
期刊论文
FRONTIERS IN MOLECULAR BIOSCIENCES, 2022, 卷号: 9
作者:
Wu, Yiran
;
Li, Xuanxuan
;
Hua, Tian
;
Liu, Zhi-Jie
;
Liu, Haiguang
Adobe PDF(3371Kb)
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收藏
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浏览/下载:977/181
|
提交时间:2022/05/05
cannabinoid receptor
CB1
molecular dynamics simulations
G protein-coupled receptor
activation mechanism
MD
Identification of a novel class of cyclic penta-peptides against hepatitis C virus as p7 channel blockers
期刊论文
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 2022, 卷号: 20
作者:
Wei, Shukun
;
Liu, Chaolun
;
Du, Lingyu
;
Wu, Bin
;
Zhong, Jin
Adobe PDF(2101Kb)
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收藏
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浏览/下载:279/0
|
提交时间:2023/02/10
Drug design
Cyclic penta-peptide
Channel blocker
P7
HCV
NMR
Molecular dynamics simulations
Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study
期刊论文
BIOMOLECULES, 2021, 卷号: 11, 期号: 11
作者:
Gao, Meina
;
Li, Hui
;
Ye, Chenghao
;
Chen, Kaixian
;
Jiang, Hualiang
Adobe PDF(2881Kb)
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收藏
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浏览/下载:937/327
|
提交时间:2021/12/10
DC-SIGN
glycan epitopes
carbohydrate recognition mechanism
natural glycoside antagonists
molecular dynamics simulations
COVID-19
natural glycoside an tagonists
Atomic modeling of the segregation of vacancies on 111 dislocations in α-iron by diffusive molecular dynamics simulations
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 857, 页码: #VALUE!
作者:
Zhang, Biao
;
Guo, Yaolin
;
Liu, Zhen
;
Li, Meie
;
Shi, Diwei
Adobe PDF(3969Kb)
|
收藏
|
浏览/下载:313/5
|
提交时间:2021/12/03
Binding energy
Crystals
Diffusion
Edge dislocations
Iron
Screw dislocations
Screws
Shear stress
Edge and screw dislocations
Effective interactions
Interaction energies
Intermediate structures
Molecular dynamics simulations
Strengthening effect
Transition state energies
Vacancy concentration
Dislocation-vacancy interaction
Bcc iron
Vacancy segregation
Dislocation motion
Diffusive molecular dynamics
Peierls stress
A novel partially open state of SHP2 points to a multiple gear regulation mechanism
期刊论文
JOURNAL OF BIOLOGICAL CHEMISTRY, 2021, 卷号: 296, 页码: 100538
作者:
Tao, Youqi
;
Xie, Jingfei
;
Zhong, Qinglu
;
Wang, Yongyao
;
Zhang, Shengnan
Adobe PDF(3535Kb)
|
收藏
|
浏览/下载:348/1
|
提交时间:2021/09/03
Amino acids
Diseases
Energy transfer
Fluorescence
Molecular dynamics
Allosteric inhibitor
Developmental disorders
Insulin receptor substrate
1
Molecular dynamics simulations
Protein
tyrosine phosphatase
Regulation mechanisms
Regulatory mechanism
Single molecule fluorescence
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