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科研机构
上海药物研究所 [18]
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期刊论文 [18]
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2021 [2]
2020 [2]
2018 [1]
2015 [2]
2013 [2]
2012 [1]
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Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study
期刊论文
BIOMOLECULES, 2021, 卷号: 11, 期号: 11, 页码: 16
作者:
Gao, Meina
;
Li, Hui
;
Ye, Chenghao
;
Chen, Kaixian
;
Jiang, Hualiang
收藏
  |  
浏览/下载:59/0
  |  
提交时间:2022/01/04
DC-SIGN
glycan epitopes
carbohydrate recognition mechanism
natural glycoside antagonists
molecular dynamics simulations
COVID-19
Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein
期刊论文
BIOCHIMIE, 2021, 卷号: 187, 页码: 1-13
作者:
Ma, Shaojie
;
Li, Hui
;
Yang, Jun
;
Yu, Kunqian
收藏
  |  
浏览/下载:68/0
  |  
提交时间:2021/08/17
SARS-CoV-2
ACE2
Molecular simulation
Binding energy
Animal hosts
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2020, 卷号: 117, 期号: 44, 页码: 27381-27387
作者:
Li, Zhe
;
Li, Xin
;
Huang, Yi-You
;
Wu, Yaoxing
;
Liu, Runduo
收藏
  |  
浏览/下载:75/0
  |  
提交时间:2020/12/24
virtual screening
SARS-CoV-2
drug repurposing
free energy perturbation
main protease
Protein encapsulation: a new approach for improving the capability of small-molecule fluorogenic probes
期刊论文
CHEMICAL SCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 1107-1113
作者:
Han, Hai-Hao
;
Sedgwick, Adam C.
;
Shang, Ying
;
Li, Na
;
Liu, Tingting
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2020/07/01
Biochemical Studies and Molecular Dynamic Simulations Reveal the Molecular Basis of Conformational Changes in DNA Methyltransferase-1
期刊论文
ACS CHEMICAL BIOLOGY, 2018, 卷号: 13, 期号: 3, 页码: 772-781
作者:
Ye, Fei
;
Kong, Xiangqian
;
Zhang, Hao
;
Liu, Yan
;
Shao, Zhiyuan
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2019/01/08
A gating mechanism for Pi release governs the mRNA unwinding by eIF4AI during translation initiation
期刊论文
NUCLEIC ACIDS RESEARCH, 2015, 卷号: 43, 期号: 21, 页码: 10157-10167
作者:
Lu, Junyan
;
Jiang, Chenxiao
;
Li, Xiaojing
;
Jiang, Lizhi
;
Li, Zengxia
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2019/01/08
Structure-Activity Relationships and Anti-inflammatory Activities of N-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2015, 卷号: 55, 期号: 9, 页码: 1994-2004
作者:
Zhang, Yu
;
Xu, Lei
;
Zhang, Zhiqiang
;
Zhang, Zhiyu
;
Zheng, Longtai
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2019/01/08
The role of benzoic acid in proline-catalyzed asymmetric michael addition: A density functional theory study
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 卷号: 113, 期号: 9, 页码: 1339-1348
作者:
Shi, Hongwei
;
Huang, Xiangui
;
Liu, Guixia
;
Yu, Kunqian
;
Xu, Congying
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/01/08
density functional theory
Michael addition
asymmetric catalysis
L-proline
benzoic acid derivatives
proton transfer
Structure-based computational study of the hydrolysis of New Delhi metallo-beta-lactmase-1
期刊论文
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2013, 卷号: 431, 期号: 1, 页码: 2-7
作者:
Zhu, Kongkai
;
Lu, Junyan
;
Ye, Fei
;
Jin, Lu
;
Kong, Xiangqian
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2019/01/08
New Delhi metallo-beta-lactmase-1
Metallo-beta-lactamase
Molecular dynamics simulations
Molecular mechanics/Poisson-Boltzmann surface area
A Theoretical Model for Calculating Voltage Sensitivity of Ion Channels and the Application on Kv1.2 Potassium Channel
期刊论文
BIOPHYSICAL JOURNAL, 2012, 卷号: 102, 期号: 8, 页码: 1815-1825
作者:
Yang, Huaiyu
;
Gao, Zhaobing
;
Li, Ping
;
Yu, Kunqian
;
Yu, Ye
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/01/08
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