中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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过程工程研究所 [28]
力学研究所 [25]
上海药物研究所 [17]
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期刊论文 [135]
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2019 [145]
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Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
期刊论文
OAI收割
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
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浏览/下载:7/0
  |  
提交时间:2020/07/01
Effective Virtual Screening Strategy toward heme-containing proteins: Identification of novel IDO1 inhibitors
期刊论文
OAI收割
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2019, 卷号: 184, 页码: 23
作者:
Zou, Yi
;
Hu, Yue
;
Ge, Shushan
;
Zheng, Yingbo
;
Li, Yuezhen
  |  
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2020/07/01
IDO1
Heme
T cell
Cancer immunotherapy
Virtual screening
Drug design
Molecular dynamics simulation
Effect of hydrogen atom concentration on hydrogen migration and bubble evolution in bcc iron
期刊论文
OAI收割
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2019, 卷号: 461, 页码: 83-87
作者:
Wei, Y. X.
;
Gao, N.
;
Wang, D.
;
Chen, C.
;
Guo, L. P.
  |  
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2022/01/19
Hydrogen
High concentration
Diffusion
Molecular dynamics (MD)
Molecular dynamics simulation studies of displacement cascade induced defects in gold nanotubes
期刊论文
OAI收割
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2019, 卷号: 461, 页码: 142-148
作者:
Liu, Wenqiang
;
Chen, Yonghui
;
Duan, Jinglai
;
Chen, Piheng
;
Qiu, Ruizhi
  |  
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2022/01/19
Displacement cascade
Nanotube
Molecular dynamics
Defects
Radiation damage
The molecular mechanism of robust macrophage immune responses induced by PEGylated molybdenum disulfide
期刊论文
OAI收割
NANOSCALE, 2019, 卷号: 11, 期号: 46, 页码: 22293-22304
作者:
Gu, Zonglin
;
Chen, Serena H.
;
Ding, Zhaowen
;
Song, Wei
;
Wei, Wei
  |  
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2020/03/24
Clustering and dislocation loop punching induced by different noble gas bubbles in tungsten: a molecular dynamics study
期刊论文
OAI收割
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2019, 卷号: 27, 期号: 8, 页码: 17
作者:
Gao, Fei
;
Hu, Wangyu
;
Chen, Yangchun
;
Gao, Ning
;
Fang, Jingzhong
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收藏
  |  
浏览/下载:91/0
  |  
提交时间:2019/11/10
dislocation loop punching
molecular dynamics
tungsten
helium
neon
clustering
Modeling of atomistic scale shear failure of Ag/MgO interface with misfit dislocation network
期刊论文
OAI收割
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 170, 页码: UNSP 109151
作者:
Fu XQ(付雪琼)
;
Liang LH(梁立红)
;
Wei YG(魏悦广)
  |  
收藏
  |  
浏览/下载:89/0
  |  
提交时间:2019/12/17
Interface energy
Interface slip
Dislocation network
Atomistic simulation
Langevin dynamics with energy dissipation on periodic lattice structures modeling as an equivalent two-body method for atom-surface interactions
期刊论文
OAI收割
MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 12, 页码: 125507
作者:
Zeng DD(曾丹丹)
;
Liu C(刘崇)
;
Jiang JZ(蒋建政)
;
Fan J(樊菁)
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收藏
  |  
浏览/下载:60/0
  |  
提交时间:2019/12/17
atom-surface interactions
trapping probability
scattering angle
residence time
dissipating parameters
energy accommodation coefficients
A complex structure of arrestin-2 bound to a G protein-coupled receptor
期刊论文
OAI收割
CELL RESEARCH, 2019, 卷号: 29, 期号: 12, 页码: 971-983
作者:
Yin, Wanchao
;
Li, Zhihai
;
Jin, Mingliang
;
Yin, Yu-Ling
;
de Waal, Parker W.
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收藏
  |  
浏览/下载:59/0
  |  
提交时间:2020/07/01
Homology modeling and 3D-QSAR study of benzhydrylpiperazine delta opioid receptor agonists
期刊论文
OAI收割
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 83, 页码: 9
作者:
Pan, Chenling
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收藏
  |  
浏览/下载:19/0
  |  
提交时间:2020/03/18
delta opioid receptor agonists
3D-QSAR
Homology modeling
Molecular dynamics simulation
Molecular docking