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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:46/1
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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:235/2
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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
Adobe PDF(5264Kb)
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浏览/下载:56/2
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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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浏览/下载:219/3
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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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浏览/下载:75/2
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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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浏览/下载:231/5
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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
Role of the structural order of the hydration layer in regulating the heterogeneous ice nucleation efficiency
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2024, 卷号: 412
作者:
Huang, Yujie
;
Liang, Wenlong
;
Huang, Luyao
;
Zhang, Yue
;
Yang, Haijun
Adobe PDF(4638Kb)
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收藏
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浏览/下载:251/5
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提交时间:2024/09/20
Crystal orientation
Hydrogen bonds
Ice
Molecular orientation
Wetting
Dynamics simulation
Heterogeneous ice nucleation
Hydration layers
Hydrogen bond networks
Hydrogen-bond networks
Ice nucleation
Molecular dynamic simulation
Nucleation rate
Structural ordering
Water orientations
Capture-Intensified Electrocatalytic Reduction of Postcombustion CO2 in Transporting and Catalytic Channels of Covalent Organic Frameworks
期刊论文
ACS CATALYSIS, 2024, 卷号: 14, 期号: 14, 页码: 11076-11086
作者:
Liu, Guojuan
;
Li, Xuewen
;
Liu, Minghao
;
Yang, Shuai
;
Yang, Xiubei
Adobe PDF(9710Kb)
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浏览/下载:351/6
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提交时间:2024/08/09
Catalysis
Catalysts
Flue gases
Flues
Molecular dynamics
Pollution control
Reaction kinetics
Carbon dioxide reduction
Catalytic sites
Covalent organic frameworks
Electrocatalytic reduction
Electrochemicals
Phytic acids
Post-combustion
Simulated flue gas
Transported and catalytic channel
]+ catalyst
Time-stamp Camera Centroiding Algorithm and Dissociation Electron/ion Momentum Distribution Simulation
期刊论文
GUANGZI XUEBAO/ACTA PHOTONICA SINICA, 2024, 卷号: 53, 期号: 4
作者:
Hua, Xiaohong
;
Guo, Yuliang
;
Yan, Tianmin
;
Li, Shuai
;
Wang, Xincheng
收藏
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浏览/下载:219/0
|
提交时间:2024/05/11
Clustering algorithms
Cutting tools
Data acquisition
Electrons
Gaussian distribution
Ionization
Ions
Molecular dynamics
Optical resolving power
Pixels
Centroiding
Cluster effects
Electron detection
Imaging algorithm
Ion detection
Super resolution imaging
Time-resolution
Time-stamp
Time-stamp camera
Velocity map imaging
AISL: a LAMMPS-based automated XFEL irradiation damage simulation program
期刊论文
HE JISHU/NUCLEAR TECHNIQUES, 2024, 卷号: 47, 期号: 4
作者:
Zhou, Yue
;
Hai, Xue
;
Ren, Cuilan
;
Yin, Yaru
;
Shang, Kunlin
Adobe PDF(2129Kb)
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收藏
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浏览/下载:237/2
|
提交时间:2024/05/11
Automation
Computer software
Digital storage
Electrons
Free electron lasers
Information management
Molecular dynamics
Radiation damage
Thin films
Damage simulation
High intensity
High-throughput
Irradiation Damage
LAMMPS
Laser facilities
Laser radiation damage
Simulation projects
Work-flows
X-ray free electron lasers
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