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科研机构
大连化学物理研究所 [8]
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期刊论文 [7]
会议论文 [1]
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2016 [2]
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物理化学 [2]
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Design, synthesis and biological evaluation of bisabolangelone oxime derivatives as potassium-competitive acid blockers (P-CABs)
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2016, 卷号: 26, 期号: 9, 页码: 2268-2272
作者:
Wang, Wen-Bin
;
Huang, Nian-Yu
;
Chen, Lei
;
Luo, Hua-Jun
;
Wang, Jun-Zhi
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/06/20
P-cabs
Bisabolangelone
Drug Rational Design
Synthesis
H++
k+-atpase Inhibitory Activities
Computational insights into the interaction mechanism of triazolyl substituted tetrahydrobenzofuran derivatives with H+,K+-ATPase at different pH
期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2016, 卷号: 30, 期号: 1, 页码: 27-37
作者:
Luo, Hua-Jun
;
Wang, Jun-Zhi
;
Huang, Nian-Yu
;
Deng, Wei-Qiao
;
Zou, Kun
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2019/06/20
Potassium-competitive Acid Blockers
Induced-fit Docking
Binding Free Energy
Protonated Form
H++
k+-atpase
Computer aided design of microporous organic polymers for the energy applications
会议论文
2015 international chemical congress of pacific basin societies, 夏威夷, 2015-12-15
作者:
Deng WQ(邓伟侨)
;
Sun L(孙磊)
;
Xie Y(谢勇)
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2016/11/21
A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings
期刊论文
journal of computer-aided molecular design, 2013, 卷号: 27, 期号: 11, 页码: 965-974
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Zhu, Weiliang
;
Li, Guohui
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2015/11/09
p53-MDM2 interaction
Molecular dynamics simulation
PCA
MM-GBSA
Investigation of Family 18 Chitinases and Inhibitors by Computer-Aided Approaches
期刊论文
current drug targets, 2012, 卷号: 13, 期号: 4, 页码: 502-511
作者:
Chu, Huiying
;
Wang, Jinan
;
Shen, Hujun
;
Yang, Yongliang
;
Zhu, Weiliang
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2013/10/11
Chitinases
chitinase inhibitors
computer-aided approach
Computer-aided target optimization for traditional Chinese medicine by ultra-performance liquid chromatography
期刊论文
talanta, 2009, 卷号: 78, 期号: 1, 页码: 278-283
作者:
Jin, Gaowa
;
Xue, Xingya
;
Zhang, Feifang
;
Jin, Yu
;
Liang, Xinmiao
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2010/11/30
Target optimization
Computer-aided software
Moved overlapping separation ranging map
Traditional Chinese medicine
Ultra-performance liquid chromatography
Multi-segment linear gradient optimization strategy based on resolution map in HPLC
期刊论文
science in china series b-chemistry, 2006, 卷号: 49, 期号: 4, 页码: 315-325
作者:
Shan Yichu
;
Zhang Weibing
;
Seidel-Morgenstern, Andreas
;
Zhao Ruihuan
;
Zhang Yukui
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  |  
浏览/下载:10/0
  |  
提交时间:2015/11/11
optimization
multi-segment
linear gradient
resolution map
liquid chromatography
An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network
期刊论文
journal of computer-aided molecular design, 2005, 卷号: 19, 期号: 3, 页码: 137-147
作者:
Wang, YH
;
Li, Y
;
Yang, SL
;
Yang, L
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2010/11/30
back-propagation neural network
Bayesian-regularized neural network
flavonoid
log K-d
partial least squares analysis
P-glycoprotein
quantitative structure-activity relationship
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