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科研机构
上海药物研究所 [87]
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期刊论文 [84]
会议论文 [3]
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2021 [4]
2020 [5]
2019 [7]
2018 [4]
2017 [4]
2016 [3]
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Discovery, Structure-Activity Relationship, and Mechanistic Studies of 1-((3R,4S)-3-((Dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl)-2-(2,4,5-trifluorophenyl)ethan-1-one as a Novel Potent Analgesic
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2021, 卷号: 64, 期号: 13, 页码: 9458-9483
作者:
Huang, Huoming
;
Li, Xueping
;
Xie, Peng
;
Li, Xinwei
;
Xu, XueJun
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2021/08/17
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:26/0
  |  
提交时间:2021/08/17
STING
Small molecule
Binding site
Modulated mechanism
Molecular dynamics simulation
pi-pi stacking interaction
Molecular Dynamics Simulations Based on 1-Phenyl-4-Benzoyl-1-Hydro-Triazole ERR alpha Inverse Agonists
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, 卷号: 22, 期号: 7, 页码: 14
作者:
Gao, Zhipei
;
Du, Yongli
;
Sheng, Xiehuang
;
Shen, Jingkang
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2021/05/24
ERRα
inverse agonists
1-phenyl-4-benzoyl-1-hydro-triazole
MD simulations
Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 卷号: 17, 期号: 1, 页码: 13-28
作者:
Peng, Cheng
;
Wang, Jinan
;
Shi, Yulong
;
Xu, Zhijian
;
Zhu, Weiliang
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2021/05/24
Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t (ROR gamma t) modulators: insights into different protein behaviors with "short" and "long" inverse agonists
期刊论文
ACTA PHARMACOLOGICA SINICA, 2020, 页码: 11
作者:
Yu, Ming-cheng
;
Yang, Feng
;
Ding, Xiao-yu
;
Sun, Nan-nan
;
Jiang, Zheng-yuan
收藏
  |  
浏览/下载:85/0
  |  
提交时间:2020/12/24
RORγ
t
cocrystal structures
MD simulation
“
short”
inverse agonists
agonists
“
long”
inverse agonists
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:35/0
  |  
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:30/0
  |  
提交时间:2020/07/01
SIRT6
inhibitor
nature molecule
molecular dynamics simulation
scutellarin
hydrophobic interactions
pi-stacking interactions
binding sites
Molecular dynamics simulation revealed the intrinsic conformational change of cellular inhibitor of apoptosis protein-1
期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020, 卷号: 38, 期号: 4, 页码: 975-984
作者:
Xu, Heng
;
Tang, Zhengkuan
;
Zuo, Yu
;
Xiong, Fengmin
;
Chen, Kaixian
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2020/07/01
cIAP1
dimerization
conformational change
MD simulation
Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening
期刊论文
CHEMICAL & PHARMACEUTICAL BULLETIN, 2020, 卷号: 68, 期号: 2, 页码: 161-166
作者:
Liu, Guangpu
;
Jiao, Yang
;
Lin, Yongqiang
;
Hao, Haifang
;
Dou, Yanli
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2020/07/01
selective acetylcholinesterase inhibitor
amyloid beta aggregation
neuroprotectant
molecular docking
molecular dynamics simulation
Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
期刊论文
ACS OMEGA, 2019, 卷号: 4, 期号: 26, 页码: 22245-22250
作者:
Peng, Cheng
;
Atilaw, Yoseph
;
Wang, Jinan
;
Xu, Zhijian
;
Poongavanam, Vasanthanathan
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2020/07/01
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