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科研机构
上海药物研究所 [89]
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期刊论文 [89]
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2021 [3]
2020 [5]
2019 [4]
2018 [7]
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Chemistry [3]
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Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 页码: 11
作者:
Lu, Yunxiang
;
Xu, Yanmin
;
Lu, Ling
;
Xu, Zhijian
;
Liu, Honglai
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2021/11/04
Molecular Dynamics Simulations Reveal the Modulated Mechanism of STING Conformation
期刊论文
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2021, 页码: 15
作者:
Chen, Li
;
Zhao, Shuang
;
Zhu, Yanyan
;
Liu, Yongsheng
;
Li, Huiyu
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2021/08/17
STING
Small molecule
Binding site
Modulated mechanism
Molecular dynamics simulation
pi-pi stacking interaction
Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 卷号: 125, 期号: 19, 页码: 4173-4183
作者:
Wang, Ranran
;
Lu, Yunxiang
;
Xu, Zhijian
;
Liu, Honglai
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2021/08/17
Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level
期刊论文
MOLECULAR SIMULATION, 2020, 卷号: 46, 期号: 8, 页码: 638-649
作者:
Wang, Xiaoyu
;
Song, Menghua
;
Zhao, Shuang
;
Li, Huiyu
;
Zhao, Qingjie
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2020/07/01
SIRT2
inhibitor
molecular dynamics simulation
TCMs
hydrophobic and pi-pi interactions
Structural Insight into the Interactions between Structurally Similar Inhibitors and SIRT6
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2020, 卷号: 21, 期号: 7, 页码: 15
作者:
Zhao, Shuang
;
Zhu, Yan-Yan
;
Wang, Xiao-Yu
;
Liu, Yong-Sheng
;
Sun, Yun-Xiang
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2020/07/01
SIRT6
inhibitor
nature molecule
molecular dynamics simulation
scutellarin
hydrophobic interactions
pi-stacking interactions
binding sites
Discovery and characterization of natural products as novel indoleamine 2,3-dioxygenase 1 inhibitors through high-throughput screening
期刊论文
ACTA PHARMACOLOGICA SINICA, 2020, 卷号: 41, 期号: 3, 页码: 423-431
作者:
Guo, Wei
;
Yao, Sheng
;
Sun, Pu
;
Yang, Tian-biao
;
Tang, Chun-ping
收藏
  |  
浏览/下载:79/0
  |  
提交时间:2020/07/01
indoleamine 2
3-dioxygenase 1 inhibitor
natural product library
high-throughput fluorescence-based screening
Synthesis and Protein Tyrosine Phosphatase 1B (PTP1B) Inhibitory Activity Evaluation of Novel Carbazole-Based Carbohydrazone Derivatives
期刊论文
CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2020, 卷号: 40, 期号: 2, 页码: 478-488
作者:
Li, Yingjun
;
Liu, Xuejie
;
Liu, Jihong
;
Gao, Lixin
;
Jin, Kun
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2020/07/01
carbohydrazone
carbazole
synthesis
PTP1B inhibitor
molecular docking
DFT calculations
Efficient synthesis, biological evaluation, and docking study of isatin based derivatives as caspase inhibitors
期刊论文
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 2020, 卷号: 35, 期号: 1, 页码: 1674-1684
作者:
Firoozpour, Loghman
;
Gao, Lixin
;
Moghimi, Setareh
;
Pasalar, Parvin
;
Davoodi, Jamshid
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2020/12/24
Caspase inhibitor
Isatin sulphonamides
docking studies
Pharmacophore
apoptosis
Colocalization Strategy Unveils an Underside Binding Site in the Transmembrane Domain of Smoothened Receptor
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2019, 卷号: 62, 期号: 21, 页码: 9983-9989
作者:
Zhou, Fang
;
Ding, Kang
;
Zhou, Yiqing
;
Liu, Yang
;
Liu, Xiaoyan
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2020/07/01
Synthesis and PTP1B/TCPTP Inhibitory Activity Evaluation of Novel 2,5-Disubstituted-1,3,4-thiadiazolamide Derivatives Containing Carbazole/Benzimidazole Moity
期刊论文
CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2019, 卷号: 39, 期号: 9, 页码: 2599-2608
作者:
Li Yingjun
;
Zhao Yue
;
Jin Kun
;
Gao Lixin
;
Sheng Li
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2020/07/01
1,3,4-thiadiazolamide
carbazole
benzimidazole
synthesis
PTP1B inhibitor
molecular docking
density functional theory (DFT) study
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