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科研机构
上海药物研究所 [69]
内容类型
期刊论文 [66]
会议论文 [2]
学位论文 [1]
发表日期
2021 [6]
2020 [3]
2019 [3]
2018 [5]
2017 [6]
2016 [3]
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Effect of autoinduction and food on the pharmacokinetics of furmonertinib and its active metabolite characterized by a population pharmacokinetic model
期刊论文
ACTA PHARMACOLOGICA SINICA, 2021, 页码: 10
作者:
Zou, Hui-xi
;
Zhang, Yu-feng
;
Zhong, Da-fang
;
Jiang, Yong
;
Liu, Fei
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/01/04
furmonertinib
autoinduction
food effect
alkaline phosphatase
body weight
pharmacokinetics
modeling and simulation
NSCLC
Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation
期刊论文
ADVANCED THEORY AND SIMULATIONS, 2021, 页码: 13
作者:
Li, Yao
;
Wang, Tong
;
Zhang, Juanrong
;
Shao, Bin
;
Gong, Haipeng
收藏
  |  
浏览/下载:50/0
  |  
提交时间:2021/11/04
"wedge" effect
molecular dynamics simulations
N-terminal domain
SARS-CoV-2
Spike protein
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
Discovery of 1,5-Dihydro-4H-imidazol-4-one Derivatives as Potent, Selective Antagonists of CXC Chemokine Receptor 2
期刊论文
ACS MEDICINAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 5, 页码: 836-845
作者:
Che, Jinxin
;
Wang, Zhilong
;
Shen, Zheyuan
;
Zhuang, Weihao
;
Ying, Huazhou
收藏
  |  
浏览/下载:60/0
  |  
提交时间:2021/08/17
cancer metastasis
CXCR1
CXCR2
selectivity
antagonist
1,5-dihydro-4H-imidazol-4-one
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
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
Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation
期刊论文
BIOPHYSICAL JOURNAL, 2020, 卷号: 118, 期号: 5, 页码: 1009-1018
作者:
Wang, Jinan
;
Peng, Cheng
;
Yu, Yuqu
;
Chen, Zhaoqiang
;
Xu, Zhijian
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2020/07/01
Alleviation of Synovial Inflammation of Juanbi-Tang on Collagen-Induced Arthritis and TNF-Tg Mice Model
期刊论文
FRONTIERS IN PHARMACOLOGY, 2020, 卷号: 11, 页码: 17
作者:
Wang, Tengteng
;
Jia, Qingyun
;
Chen, Tao
;
Yin, Hao
;
Tian, Xiaoting
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2020/07/01
Juanbi-Tang
rheumatoid arthritis
collagen-induced arthritis
synoviocyte
tumor necrosis factor
Discovery of New Selective Butyrylcholinesterase (BChE) Inhibitors with Anti-A beta Aggregation Activity: Structure-Based Virtual Screening, Hit Optimization and Biological Evaluation
期刊论文
MOLECULES, 2019, 卷号: 24, 期号: 14, 页码: 21
作者:
Jiang, Cheng-Shi
;
Ge, Yong-Xi
;
Cheng, Zhi-Qiang
;
Wang, Yin-Yin
;
Tao, Hong-Rui
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2020/07/01
selective BChE inhibitor
virtual screening
structural optimization
molecular dynamics
anti-A beta aggregation
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