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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
Adobe PDF(4227Kb)
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收藏
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浏览/下载:119/7
|
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
Reversible Angle Distortion-Dependent Electrochemical CO
2
Reduction on Cobalt Phthalocyanine
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2025, 卷号: 147, 期号: 7, 页码: 5819-5827
作者:
Mei, Bingbao
;
Mao, Jianing
;
Liang, Zhaofeng
;
Sun, Fanfei
;
Yang, Shuai
Adobe PDF(5831Kb)
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浏览/下载:56/5
|
提交时间:2025/02/24
Atomic emission spectroscopy
Bioremediation
Bond length
Cobalt
Crystal atomic structure
Electron density measurement
Molecular orbitals
Photoionization
Reaction intermediates
X ray absorption near edge structure spectroscopy
Active catalyst
Active site
Carbon dioxide reduction
CO 2 reduction
Cobalt phthalocyanine
Electrochemicals
High-energy resolution
Intrinsic mechanisms
Long duration
Operando
Discovery of novel covalent stabilizers for p53 Y220C using structure-based drug discovery methods
期刊论文
MOLECULAR DIVERSITY, 2025
作者:
Wen, Yiming
;
Xu, Peijia
;
Chen, Yijie
;
Meng, Jingyi
;
Zheng, Mingyue
Adobe PDF(4175Kb)
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浏览/下载:64/2
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提交时间:2025/03/03
p53 Y220C
Covalent stabilizer
Virtual screening
Molecular dynamics
DNA binding
Structure-activity relationship
Cancer therapy
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 24
作者:
Muya Xiong
;
Tianqing Nie
;
Zhewen Li
;
Meiyi Hu
;
Haixia Su
Adobe PDF(7488Kb)
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浏览/下载:259/5
|
提交时间:2024/12/02
Binding energy
Molecular docking
Structural dynamics
Coronaviruses
Covalent reaction
Dynamics simulation
Expert knowledge
Hybrid QM/MM
Inhibition mechanisms
Multi-scale simulation
Pathogenics
Reaction mechanism
Structure based drug designs
Dimensionality and Molecular Packing Control of Covalent Organic Frameworks through Pendant Group Design
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024, 卷号: 146, 期号: 46, 页码: 31384-31390
作者:
Wei, Lei
;
Wu, Shitao
;
Li, Chengji
;
Liu, Chenyu
;
Chen, Hao
Adobe PDF(6659Kb)
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浏览/下载:331/12
|
提交时间:2024/11/19
Aldehydes
Crystal atomic structure
Elastomers
Covalent organic frameworks
Extended structures
Group Design
Molecular packings
Non-covalent interaction
Organics
Packing geometry
Pendant groups
Stackings
Tetrakis
Strain-induced modulation of electronic structure in correlated Dirac semimetal Pv-CaIrO3 epitaxial thin films
期刊论文
JOURNAL OF VACUUM SCIENCE AND TECHNOLOGY A: VACUUM, SURFACES AND FILMS, 2024, 卷号: 42, 期号: 3
作者:
Ding, Jianyang
;
Liu, Zhengtai
;
Liu, Jiayu
;
Yuan, Jian
;
Wei, Liyang
Adobe PDF(3333Kb)
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浏览/下载:1416/53
|
提交时间:2024/04/12
Bandwidth
Electron correlations
Electronic structure
Electrons
Molecular beam epitaxy
Oxide films
Perovskite solar cells
Photoelectron spectroscopy
Thin films
Dirac electrons
Dirac fermions
Electronic.structure
Epitaxial thin films
High quality
Mott transitions
Relativistics
Spin-orbit couplings
Strain induced
Thin-films
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
;
Gennady M. Verkhivker
;
Fang Bai
Adobe PDF(6628Kb)
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浏览/下载:306/8
|
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
Oxygen Functional Groups Regulate Cobalt-Porphyrin Molecular Electrocatalyst for Acidic H2O2 Electrosynthesis at Industrial-Level Current
期刊论文
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION, 2024, 卷号: 63, 期号: 34
作者:
Chen, Yihe
;
Zhen, Cheng
;
Chen, Yubin
;
Zhao, Hao
;
Wang, Yuda
Adobe PDF(5971Kb)
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收藏
|
浏览/下载:325/7
|
提交时间:2024/08/09
Cobalt
Electrolysis
Electrolytic cells
Electrolytic reduction
Electronic structure
Environmental regulations
Graphene
Molecular oxygen
Porphyrins
Proton exchange membrane fuel cells (PEMFC)
'current
Cobalt porphyrins
Cobaltporphyrin
Electrolyzers
H2O2 electrosynthesis
Local-environmental regulation
Molecular electrocatalyst
Oxygen functional groups
Proton exchange membrane electrolyze
Proton exchange membranes
Observation of Chiral Channels in Helical Covalent Organic Frameworks
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024
作者:
Zhang, Ya-Jie
;
Li, Li-Hua
;
Feng, Jie
;
Deng, Xia
;
Sun, Tu
Adobe PDF(7013Kb)
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浏览/下载:276/1
|
提交时间:2024/05/11
Crystal structure
Functional materials
Superconducting materials
Chiral channels
Chirality transfer
Covalent organic frameworks
Electron crystallography
Highly ordered structure
Length scale
Mesoscopic levels
Molecular chirality
Structural identification
Structural information
Spontaneous Line Defect-Induced Co4Te7 Superlattices on SrTiO3(001) Featuring Flat Bands
期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2024, 卷号: 34, 期号: 29
作者:
Quan, Wenzhi
;
Lu, Yue
;
Wu, Qilong
;
Shang, Chanjuan
;
Li, Chenyu
Adobe PDF(8780Kb)
|
收藏
|
浏览/下载:274/2
|
提交时间:2024/04/12
Defects
Density functional theory
Electronic properties
Molecular beams
Monolayers
Scanning tunneling microscopy
Strontium titanates
Substrates
Tellurium
Tellurium compounds
Titanium compounds
1-D structures
1d structure/pattern
Defect arrays
Defects induced
Flat band
Line defects
Luttinger liquids
Moire pattern
Molecular-beam epitaxy
Scanning tunneling microscopy/spectroscopy
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