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A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications
期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13
作者:
He, Yuyang
;
Zhou, You
;
Wen, Tao
;
Zhang, Shuang
;
Huang, Fang
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/07/18
LIBS
XAFS
Mapping
Water
soil prediction
Molecular machine learning
Reactive-transport modeling
SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168
作者:
Huang YP
;
Xia YJ
;
Yang LJ
;
Wei JC(韦佳辰)
;
Yang YI
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  |  
浏览/下载:46/0
  |  
提交时间:2022/01/13
Molecular dynamics
Molecular modeling
Enhanced sampling
Machine learning
Computational chemistry
Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins
期刊论文
DRUG METABOLISM AND PHARMACOKINETICS, 2020, 卷号: 35, 期号: 5, 页码: 456-465
作者:
Liu, Xiaoyun
;
Feng, Dan
;
Zheng, Mingyue
;
Cui, Yongmei
;
Zhong, Dafang
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  |  
浏览/下载:13/0
  |  
提交时间:2020/12/21
Covalent tyrosine kinase inhibitors
Covalent binding
Human serum albumin
Molecular docking
Quantitative calculations
Linear modeling
Species difference
Dynamic organization of intracellular organelle networks
期刊论文
WILEY INTERDISCIPLINARY REVIEWS-SYSTEMS BIOLOGY AND MEDICINE, 2020, 页码: 20
作者:
Li, Wenjing
;
Zhang, Shuhao
;
Yang, Ge
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  |  
浏览/下载:24/0
  |  
提交时间:2020/09/28
dynamic organization
intracellular organelle network
molecular machinery
organelle interaction
systems modeling
Synthesis, antifungal activity and potential mechanism of fusidic acid derivatives possessing amino-terminal groups
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2020, 卷号: 12, 期号: 9, 页码: 763-774
作者:
Cao, Yucheng
;
Ni, Jingxuan
;
Ji, Wentao
;
Shang, Kangle
;
Liang, Kaicheng
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  |  
浏览/下载:13/0
  |  
提交时间:2020/12/24
antifungal activity
fusidic acid
homology modeling
molecular docking
molecular dynamics simulations
Freezing-Thawing Damage Mechanism and Evolution Model of Concrete Mixed with CWCPM
期刊论文
Huanan Ligong Daxue Xuebao/Journal of South China University of Technology (Natural Science), 2020, 卷号: 48, 期号: 3, 页码: 136-144
作者:
Xue, Cuizhen
;
Shen, Aiqin
;
Qiao, Hongxia
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  |  
浏览/下载:3/0
  |  
提交时间:2022/02/17
Cements
Compressive strength
Deterioration
Durability
Freezing
Molecular structure
Piles
Pore structure
Thawing
Water conservation
Concrete specimens
Construction wastes
Deterioration mechanism
Evolution modeling
Freezing thawing cycles
Laboratory experiments
Microscopic structures
Performance deterioration
Freezing-Thawing Damage Mechanism and Evolution Model of Concrete Mixed with CWCPM
期刊论文
Huanan Ligong Daxue Xuebao/Journal of South China University of Technology (Natural Science), 2020, 卷号: 48, 期号: 3, 页码: 136-144
作者:
Xue, Cuizhen
;
Shen, Aiqin
;
Qiao, Hongxia
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2020/11/14
Cements
Compressive strength
Deterioration
Durability
Freezing
Molecular structure
Piles
Pore structure
Thawing
Water conservation
Concrete specimens
Construction wastes
Deterioration mechanism
Evolution modeling
Freezing thawing cycles
Laboratory experiments
Microscopic structures
Performance deterioration
Discovery of novel CBP bromodomain inhibitors through TR-FRET-based high-throughput screening
期刊论文
ACTA PHARMACOLOGICA SINICA, 2020, 卷号: 41, 期号: 2, 页码: 286-292
作者:
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  |  
浏览/下载:29/0
  |  
提交时间:2020/07/01
CBP bromodomain
small-molecule inhibitor
high-throughput screening
TR-FRET
molecular modeling
human leukemia MV4-11 cells
Discovery of a potent and selective adenylyl cyclase type 8 agonist by docking-based virtual screening
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2020, 卷号: 30, 期号: 2, 页码: 7
作者:
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2020/03/18
Adenylyl cyclases
Homology modeling
Consensus scoring
Molecular dynamics simulation
Virtual screening
Biological evaluation
discoveryofnovelcbpbromodomaininhibitorsthroughtrfretbasedhighthroughputscreening
期刊论文
actapharmacologicasinica, 2020, 卷号: 41, 期号: 2, 页码: 285
作者:
Zhang Fengcai
;
Sun Zhongya
;
Liao Liping
;
Zuo Yu
;
Zhang Dan
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2020/07/01
CBP bromodomain
small-molecule inhibitor
high-throughput screening
TR-FRET
molecular modeling
human leukemia MV4-11 cells
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