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Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers
期刊论文
ANALYST, 2024, 页码: 8
作者:
Liu, Aohua
;
Liu, Zhe
;
Liang, Rongning
;
Qin, Wei
收藏
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浏览/下载:0/0
  |  
提交时间:2024/05/07
Computer-aided blended extractant design and screening for co-extracting phenolic, polycyclic aromatic hydrocarbons and nitrogen heterocyclic compounds pollutants from coal chemical wastewater
期刊论文
JOURNAL OF CLEANER PRODUCTION, 2020, 卷号: 277, 页码: 13
作者:
Xu, Ran
;
Zhao, Yue-Hong
;
Han, Qing-Zhen
;
Ning, Peng-Ge
;
Cao, Hong-Bin
收藏
  |  
浏览/下载:61/0
  |  
提交时间:2021/03/29
Computer aided molecular design
Blended extractant
Co-extraction
Coal chemical wastewater
Design and screen
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations
期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020, 卷号: 34, 期号: 5, 页码: 589-600
作者:
Sun, Zhaoxi
;
He, Qiaole
;
Li, Xiao
;
Zhu, Zhengdan
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  |  
浏览/下载:28/0
  |  
提交时间:2020/07/01
Free energy calculation
Binding pose
Binding affinity
Spherical coordinates
SAMPL6
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8
作者:
Peng, Cheng
;
Wang, Jinan
;
Xu, Zhijian
;
Cai, Tingting
;
Zhu, Weiliang
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  |  
浏览/下载:24/0
  |  
提交时间:2020/07/01
adaptive steered molecular dynamics (ASMD)
binding affinity
HIV-1 protease
semi-empirical quantum mechanics
Multiscale computational prediction of beta-sheet peptide self-assembly morphology
期刊论文
MOLECULAR SIMULATION, 2020, 页码: 暂无
作者:
Deng, Li
;
Wang, Yanting
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  |  
浏览/下载:3/0
  |  
提交时间:2020/06/16
MOLECULAR-DYNAMICS METHOD
INTERMOLECULAR FORCES
PROTEIN AGGREGATION
NANOMECHANICS
POLYMORPHISM
SIMULATIONS
TRANSITIONS
NANOTUBES
FIBRILS
SOLVENT
The Development of Inhibitors Targeting the Mixed Lineage Leukemia 1 (MLL1)-WD Repeat Domain 5 Protein (WDR5) Protein-Protein Interaction
期刊论文
CURRENT MEDICINAL CHEMISTRY, 2020, 卷号: 27, 期号: 33, 页码: 5530-5542
作者:
Ye, Xiaoqing
;
Chen, Gang
;
Jin, Jia
;
Zhang, Binzhong
;
Wang, Yinda
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浏览/下载:14/0
  |  
提交时间:2020/12/24
WDR5
MLL1
histone methyltransferase
small-molecular inhibitor
epigenetics
human acute leukemia
Rational Design, synthesis and biological evaluation of novel triazole derivatives as potent and selective PRMT5 inhibitors with antitumor activity
期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019, 卷号: 33, 期号: 8, 页码: 775-785
作者:
Zhu, Kongkai
;
Shao, Jingwei
;
Tao, Hongrui
;
Yan, Xue
;
Luo, Cheng
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  |  
浏览/下载:12/0
  |  
提交时间:2020/07/01
PRMT5 inhibitor
Anti-proliferative
Cellular target validation
Design and synthesis
Discovery of new multifunctional selective acetylcholinesterase inhibitors: structure-based virtual screening and biological evaluation
期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019, 卷号: 33, 期号: 5, 页码: 521-530
作者:
Jiang, Cheng-Shi
;
Ge, Yong-Xi
;
Cheng, Zhi-Qiang
;
Song, Jia-Li
;
Wang, Yin-Yin
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  |  
浏览/下载:11/0
  |  
提交时间:2020/07/01
AChE inhibitor
Pharmacophore model
Molecular docking
Anti-A aggregation
Neuroprotective activity
Virtual Screening for Type ⅡB Inhibitors of B-RafV600E Kinase.
期刊论文
Current computer-aided drug design, 2019
作者:
Qiu Kai-Xiong
;
Zhang Wen
;
Yu Fang
;
Li Wei
;
Sun Zhong-Wen
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  |  
浏览/下载:31/0
  |  
提交时间:2019/12/04
B-RafV600E Kinase
Type ⅡB Inhibitors
Virtual Screening
Pharmacophore Modelling
Molecular Docking
3D-QSAR
Binding Free Energy Calculation
OptCAMD: An optimization-based framework and tool for molecular and mixture product design
期刊论文
COMPUTERS & CHEMICAL ENGINEERING, 2019, 卷号: 124, 页码: 285-301
作者:
Liu, Qilei
;
Zhang, Lei
;
Liu, Linlin
;
Du, Jian
;
Tula, Anjan Kumar
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  |  
浏览/下载:10/0
  |  
提交时间:2019/12/02
Computer-aided molecular-mixture design
Product design simulator
Mathematical programming
Group contribution methods
Chemical products
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