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Electrical activities of sulfur dopants in GaAs introduced by self-assembled molecular monolayers
期刊论文
JOURNAL OF APPLIED PHYSICS, 2025, 卷号: 137, 期号: 12
作者:
Fan, Zhengfang
;
Liu, Yumeng
;
Wang, Yizhuo
;
Wei, Hao
;
Li, He
Adobe PDF(2044Kb)
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收藏
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浏览/下载:30/2
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提交时间:2025/04/14
Electric rectifiers
Gallium arsenide
Molecular docking
Molecules
Secondary ion mass spectrometry
Self assembled monolayers
Semiconducting gallium arsenide
Semiconductor doping
Silicon wafers
Surface discharges
Doping techniques
Electrical activities
GaAs
Hall measurements
Junction diode
Lows-temperatures
Molecular monolayer
Non destructive
Research focus
Secondary ion-mass spectrometry
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
Adobe PDF(4227Kb)
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浏览/下载:134/7
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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
MAI-TargetFisher: A proteome-wide drug target prediction method synergetically enhanced by artificial intelligence and physical modeling
期刊论文
ACTA PHARMACOLOGICA SINICA, 2025
作者:
Li, Shiwei
;
Ren, Pengxuan
;
Wang, Lin
;
Han, Qilei
;
Li, Fenglei
Adobe PDF(2877Kb)
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浏览/下载:366/4
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提交时间:2024/12/02
target identification
deep-learning
binding site identification
ligand-based searching
reverse docking
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:288/6
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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
Generic protein-ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling
期刊论文
NATURE MACHINE INTELLIGENCE, 2024, 卷号: 6, 期号: 6, 页码: 688-700
作者:
Cao, Duanhua
;
Chen, Geng
;
Jiang, Jiaxin
Adobe PDF(3326Kb)
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收藏
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浏览/下载:211/0
|
提交时间:2024/06/17
Graph neural networks
Lead compounds
Proteins
Data augmentation
Data-driven methods
Docking methods
Graph neural networks
Heterogeneous graph
Prior-knowledge
Protein-ligand interactions
Robust methods
Standing problems
Training data
Design, synthesis and biological evaluation of novel 3C-like protease inhibitors as lead compounds against SARS-CoV-2
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2024
作者:
Yan, Yong
;
Liu, Hanwen
;
Wu, Di
;
Gu, Zhihao
;
Guo, Wenhao
Adobe PDF(3417Kb)
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收藏
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浏览/下载:207/0
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提交时间:2024/05/14
3CLpro
3CLpro inhibitors
molecular docking
SARS-CoV-2
virtual screening based on pharmacophore
Development of Yin-Yang ligand for cannabinoid receptors
期刊论文
BIOORGANIC CHEMISTRY, 2023, 卷号: 133, 页码: 106377
作者:
Qiu, Yanli
;
Zhao, Yitian
;
Hu, Tao
;
Yang, Meifang
Adobe PDF(2979Kb)
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收藏
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浏览/下载:471/7
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提交时间:2023/03/01
Cannabinoid receptors
Docking and simulation
Drug design
Subtype selectivity
Yin-Yang ligand.
Design, synthesis and biological evaluation of novel osimertinib derivatives as reversible EGFR kinase inhibitors
期刊论文
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2022, 卷号: 238
作者:
Ding, Shi
;
Gao, Ziye
;
Hu, Ziqiang
;
Qi, Rui
;
Zheng, Xiangshan
Adobe PDF(8843Kb)
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收藏
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浏览/下载:366/0
|
提交时间:2022/08/15
Osimertinib derivatives
Reversible EGFR kinase Inhibitors
L858R/T790M/C797S mutation
Antitumor activity
Docking study
Bioinformatics study of the potential therapeutic effects of ginsenoside Rf in reversing nonalcoholic fatty liver disease
期刊论文
BIOMEDICINE & PHARMACOTHERAPY, 2022, 卷号: 149
作者:
Chen, Lichun
;
Wang, Liziniu
;
Ao, Weizhen
;
Chen, Yu
;
Li, Songjian
Adobe PDF(17286Kb)
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收藏
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浏览/下载:334/2
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提交时间:2022/05/27
NAFLD
Hepatic steatosis
Ginsenoside Rf
Molecular docking
Gene expression
Bioinformatics
Molecular docking-based computational platform for high-throughput virtual screening
期刊论文
CCF TRANSACTIONS ON HIGH PERFORMANCE COMPUTING, 2022, 卷号: 4, 期号: 1, 页码: 63-74
作者:
Zhang, Baohua
;
Li, Hui
;
Yu, Kunqian
;
Jin, Zhong
Adobe PDF(969Kb)
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收藏
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浏览/下载:873/373
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提交时间:2022/10/14
Binding energy
Molecular modeling
Visualization
Web services
Websites
Active compounds
Computational platforms
Computer aided drug design
High-throughput
Large-scale computing
Molecular docking
Structure-based
Supercomputing
Ultra-large-scale computing
Virtual Screening
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