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科研机构
上海药物研究所 [35]
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期刊论文 [35]
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2020 [2]
2019 [4]
2018 [5]
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Oxytocin Exerts Antidepressant-like effect by potentiating dopaminergic synaptic transmission in the mPFC
期刊论文
NEUROPHARMACOLOGY, 2020, 卷号: 162, 页码: 13
作者:
Li, Qian
;
Zhang, Bing
;
Cao, Hang
;
Liu, Wei
;
Guo, Fei
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2020/07/01
Oxytocin
mPFC
Dopamine
Antidepressant effect
Identification and Assessments of Novel and Potent Small-Molecule Inhibitors of EED-EZH2 Interaction of Polycomb Repressive Complex 2 by Computational Methods and Biological Evaluations
期刊论文
CHEMICAL & PHARMACEUTICAL BULLETIN, 2020, 卷号: 68, 期号: 1, 页码: 58-63
作者:
Zhu, Kongkai
;
Du, Daohai
;
Yang, Rui
;
Tao, Hongrui
;
Zhang, Hua
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2020/07/01
polycomb repressive complex 2
EZH2-EED interaction inhibitor
virtual screening
molecular dynamics simulation
Targeting epigenetic machinery: Emerging novel allosteric inhibitors
期刊论文
PHARMACOLOGY & THERAPEUTICS, 2019, 卷号: 204, 页码: 24
作者:
Ye, Fei
;
Huang, Jing
;
Wang, Hongbo
;
Luo, Cheng
;
Zhao, Kehao
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2020/07/01
Epigenetics
PRC2
MLL complex
SWI/SNF
DNMT1
allosteric inhibitors
Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions
期刊论文
ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 10, 页码: 4303-4318
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Yin, Baohua
;
Pang, Laixue
;
Wang, Wei
收藏
  |  
浏览/下载:114/0
  |  
提交时间:2020/07/01
beta-amyloid cleaving enzyme
binding selectivity
MSMD
hierarchical clustering analysis
MM-GBSA
Exploring binding mechanisms of VEGFR2 with three drugs lenvatinib, sorafenib, and sunitinib by molecular dynamics simulation and free energy calculation
期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2019, 卷号: 93, 期号: 5, 页码: 934-948
作者:
Wang, Yu
;
Peng, Cheng
;
Wang, Guimin
;
Xu, Zhijian
;
Luo, Yongfeng
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2020/07/01
hydrophobic contact scanning
MM
GBSA
molecular dynamics simulation
VEGFR2-drugs interaction
Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321
作者:
Peng, Cheng
;
Wang, Jinan
;
Yu, Yuqi
;
Wang, Guimin
;
Chen, Zhaoqiang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2020/07/01
atomic charge
binding-free energy
electrostatic polarization
semiempirical quantum mechanics
solvated interaction energy
Exploring molecular mechanism of allosteric inhibitor to relieve drug resistance of multiple mutations in HIV-1 protease by enhanced conformational sampling
期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 期号: 12, 页码: 1294-1305
作者:
Chen, Jianzhong
;
Peng, Cheng
;
Wang, Jinan
;
Zhu, Weiliang
收藏
  |  
浏览/下载:59/0
  |  
提交时间:2019/01/08
allosteric inhibitor
HIV-1 protease
MM-GBSA
normal mode analysis
REMD
Inhibiting mechanism of small molecule toward the p53-MDM2 interaction: A molecular dynamic exploration
期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2018, 卷号: 92, 期号: 4, 页码: 1763-1777
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Pang, Laixue
;
Zhu, Weiliang
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2019/01/08
hydrophobic contact scanning
MM-GBSA
p53-MDM2 interaction
principal component analysis
solvated interaction energy
CYP3A4 inducer and inhibitor strongly affect the pharmacokinetics of triptolide and its derivative in rats
期刊论文
ACTA PHARMACOLOGICA SINICA, 2018, 卷号: 39, 期号: 8, 页码: 1386-1392
作者:
Xu, Ye
;
Zhang, Yi-fan
;
Chen, Xiao-yan
;
Zhong, Da-fang
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2019/01/08
triptolide
(5R)-5-hydroxytriptolide
CYP3A4
ritonavir
dexamethasone
pharmacokinetics
immunosuppressant
traditional Chinese medicine
Interaction assessments of the first S-adenosylmethionine competitive inhibitor and the essential interacting partner methylosome protein 50 with protein arginine methyltransferase 5 by combined computational methods
期刊论文
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2018, 卷号: 495, 期号: 1, 页码: 721-727
作者:
Zhu, Kongkai
;
Jiang, Cheng-Shi
;
Hu, Junchi
;
Liu, Xigong
;
Yan, Xue
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2019/01/08
PRMT5 SAM competitive inhibitor
Molecular docking
Molecular dynamics simulation
Molecular mechanics/Poisson-Boltzmann surface area
PRMT5:MEP50 interaction
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