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Structural and Energetic Insights into SARS-CoV-2 Evolution: Analysis of hACE2-RBD Binding in Wild-Type, Delta, and Omicron Subvariants
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2025, 卷号: 26, 期号: 8
作者:
Tang, Can
;
Lupala, Cecylia S.
;
Wang, Ding
;
Li, Xiangcheng
;
Tang, Lei-Han
Adobe PDF(4612Kb)
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浏览/下载:18/1
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提交时间:2025/05/12
SARS-CoV-2
RBD-variants
molecular dynamics
binding strength
Synergistic effects of confinement size and interface on anomalous ultrafast transport in nanofluidics
期刊论文
COMMUNICATIONS PHYSICS, 2025, 卷号: 8, 期号: 1
作者:
Pu, Weiwen
;
Sun, Zhaoru
Adobe PDF(2247Kb)
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浏览/下载:22/3
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提交时间:2025/05/06
Molecular dynamics
Nanoclay
Dynamics simulation
Graphenes
Machine
learning
Molecular origins
Nanoslits
Parallel transport
Surface interactions
Synergistic effect
Transport behavior
Ultra
fast
Ultrafast fragmentation dynamics of carbon dioxide trication induced by an intense laser field: Transient deformation route vs direct Coulomb repulsion
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2025, 卷号: 162, 期号: 11
作者:
Xu, Weiqing
;
Dong, Ruichao
;
Wang, Xincheng
;
Chen, Ahai
;
Jiang, Yuhai
Adobe PDF(7829Kb)
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浏览/下载:42/1
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提交时间:2025/04/07
Carbon dioxide lasers
Coulomb blockade
Coulomb interactions
Ab initio molecular dynamics simulation
Coulomb repulsions
Deformation routes
Fragmentation dynamics
Fragmentation process
Intense laser field
Multi-coincidence
Theoretical study
Transient deformation
Ultra-fast
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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浏览/下载:135/7
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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
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:76/2
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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
Effect of grain size gradient on the mechanical behavior of gradient nanograined pure iron: an atomic study
期刊论文
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2025, 卷号: 33, 期号: 1
作者:
Yang, Hao
;
Wang, Binjun
;
Duan, Lingjie
;
Chen, Yiyang
;
Xu, Chun
Adobe PDF(3636Kb)
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浏览/下载:271/2
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提交时间:2024/12/04
gradient nanocrystals
pure iron
uniaxial tension
deformation mechanism
molecular dynamics
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:
Yang, Yunhao
;
Bai, Runnan
;
Gao, Wenli
;
Cao, Leitao
;
Ren, Jing
Adobe PDF(5264Kb)
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浏览/下载:88/6
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提交时间:2025/02/12
biomimetic
deep reinforcement learning
molecular dynamics simulations
network structures
stability optimization
A fully human IgG1 antibody targeting connexin 32 extracellular domain blocks CMTX1 hemichannel dysfunction in an in vitro model
期刊论文
CELL COMMUNICATION AND SIGNALING, 2024, 卷号: 22, 期号: 1
作者:
Tettey-Matey, Abraham
;
Donati, Viola
;
Cimmino, Chiara
;
Di Pietro, Chiara
;
Buratto, Damiano
Adobe PDF(4105Kb)
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收藏
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浏览/下载:266/3
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提交时间:2024/12/17
Charcot-Marie-Tooth diseases
Connexons
Cx32
Ca2+ uptake
Dye uptake
ATP release
Monoclonal antibodies
Molecular dynamics
Cooperative Role of Conformation and Ice-Binding Groups in Ice Growth Inhibition of Antifreeze Glycoproteins
期刊论文
LANGMUIR, 2024, 卷号: 41, 期号: 1, 页码: 663-670
作者:
Liao, Yucong
;
Yang, Wentao
;
Sun, Zhaoru
Adobe PDF(3188Kb)
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收藏
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浏览/下载:92/2
|
提交时间:2025/01/13
Conformations
Glycoproteins
Molecular dynamics
Antifreeze activities
Antifreeze glycoprotein
Binding groups
Dynamics simulation
Growth inhibition
Growth-inhibition activities
Hydrophobics
Hydroxyl groups
Ice growth
β-linkage
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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收藏
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浏览/下载:289/6
|
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
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