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科研机构
上海药物研究所 [78]
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期刊论文 [78]
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2021 [4]
2020 [1]
2019 [10]
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Conformational polymorphs of isotretinoin and their impact on physicochemical and biological properties
期刊论文
INTERNATIONAL JOURNAL OF PHARMACEUTICS, 2021, 卷号: 610, 页码: 10
作者:
Cheng, Yinxiang
;
Rong, Xiaoyi
;
Xia, Mengyuan
;
Zhang, Zaiyong
;
Wang, Jian-Rong
收藏
  |  
浏览/下载:73/0
  |  
提交时间:2022/01/04
Polymorph
Isotretinoin
Stability
Solubility
Bioavailability
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
Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design
期刊论文
NATURE COMMUNICATIONS, 2021, 卷号: 12, 期号: 1, 页码: 15
作者:
Lu, Shaoyong
;
He, Xinheng
;
Yang, Zhao
;
Chai, Zongtao
;
Zhou, Shuhua
收藏
  |  
浏览/下载:35/0
  |  
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: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 an Inhibitor for the TREK-1 Channel Targeting an Intermediate Transition State of Channel Gating
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 卷号: 63, 期号: 19, 页码: 10972-10983
作者:
Ma, Yuqin
;
Luo, Qichao
;
Fu, Jie
;
Che, Yanxin
;
Guo, Fei
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/05/24
Deciphering molecular mechanism behind conformational change of the Sao Paolo metallo-beta-lactamase 1 by using enhanced sampling
期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 页码: 12
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Pang, Laixue
;
Wang, Wei
;
Zhao, Juan
收藏
  |  
浏览/下载:47/0
  |  
提交时间:2020/07/01
Sao paolo metallo-beta-lactamase-1
REMD simulations
normal mode analysis
principal component analysis
drug resistance of antibiotics
Stoichiometric Ratio on Phase Transformation in Reaction Sintering of BiFeO3 Ceramics Study: a High Temperature X-ray Diffraction Study
期刊论文
JOURNAL OF INORGANIC MATERIALS, 2019, 卷号: 34, 期号: 10, 页码: 1035-1040
作者:
Cheng Guo-Feng
;
Ruan Yin-Jie
;
Sun Yue
;
Yin Han-Di
;
Xie Qi-Yun
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/07/01
BiFeO3
molar ratio of Bi2O3/Fe2O3
reaction sintering
phase transition
High Temperature X-ray Diffraction
Tetrahedral coordination and low-spin configuration in a 5d oxide
期刊论文
PHYSICAL REVIEW MATERIALS, 2019, 卷号: 3, 期号: 6, 页码: 9
作者:
Zhao, Q.
;
Sim, J-H
;
Zhang, Z.
;
Su, H.
;
Han, F.
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2020/07/01
Nonnative contact effects in protein folding
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 22, 页码: 11924-11936
作者:
Shao, Qiang
;
Zhu, Weiliang
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2020/07/01
The inhibitory mechanism of aurintricarboxylic acid targeting serine/threonine phosphatase Stp1 in Staphylococcus aureus: insights from molecular dynamics simulations
期刊论文
ACTA PHARMACOLOGICA SINICA, 2019, 卷号: 40, 期号: 6, 页码: 850-858
作者:
Liu, Ting-ting
;
Yang, Teng
;
Gao, Mei-na
;
Chen, Kai-xian
;
Yang, Song
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2020/07/01
antimicrobial resistance
Staphylococcus aureus
serine/threonine phosphatase
aurintricarboxylic acid
molecular dynamics simulations
flap subdomain
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