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山东大学 [4]
中国石油大学(北京) [3]
力学研究所 [1]
大连理工大学 [1]
上海药物研究所 [1]
武汉大学 [1]
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期刊论文 [12]
会议论文 [1]
发表日期
2019 [13]
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Integration of multiscale molecular modeling approaches with the design and discovery of fusidic acid derivatives
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 12, 页码: 1427-1442
作者:
Lu, Jing
;
Ni, Ling-Xuan
;
Wang, Jin-An
;
Liu, Ze-Yun
;
Shang, Kang-Le
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2020/07/01
antibacterial activity
docking
fusidic acid
half-life
molecular dynamic simulation
pharmacokinetics
Fcc -> bcc -> hcp successive phase transformations in the strained ultrathin copper film: A molecular dynamic simulation study
期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2019, 卷号: 223, 页码: 171-182
作者:
Sun B
;
欧阳文泽
;
Ren JJ
;
Mi LW
;
Guo W
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2019/04/11
Phase transformation
Nanometer Cu film
Uniaxial tensile strain
Molecular dynamic simulation
Preparation of gold catalyst by electrodeposition in [BMIm][TfO] ionic liquid electrolyte: an insightful study of theoretical calculations and experiments
期刊论文
IONICS, 2019, 卷号: 25, 页码: 1407-1412
作者:
Ren, Xuefeng
;
Lv, Qianyuan
;
Liu, Bihe
;
Liu, Lifen
;
An, Maozhong
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/02
Gold catalyst
Electrodeposition
Ionic liquid
Quantum chemical calculation
Molecular dynamic simulation
Effects of the PIWI/MID domain of Argonaute protein on the association of miRNAi's seed base with the target
期刊论文
RNA, 2019, 卷号: 25, 期号: 5
作者:
Wang, Zhen
;
Wang, Yanli
;
Liu, Taigang
;
Wang, Yujie
;
Zhang, Wenbing
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/05
RNA interference
Argonaute protein
seed
molecular dynamic simulation
The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation.
期刊论文
Nanomaterials (Basel, Switzerland), 2019, 卷号: No.1
作者:
Wang Qin
;
Xie Hui
;
Hu Zhiming
;
Liu Chao
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  |  
浏览/下载:5/0
  |  
提交时间:2019/12/13
condensation
external
electric
field
molecular
dynamic
simulation
surface
wettability
An Improved Protocol for the Virtual Screening Discovery of Novel Histone Deacetylase Inhibitors
期刊论文
CHEMICAL & PHARMACEUTICAL BULLETIN, 2019, 卷号: 67, 期号: 10, 页码: 1076-1081
作者:
Song, Qiuhang
;
Liu, Tingting
;
Liu, Yucui
;
Wang, Shuyue
;
Fan, Cong
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/11
histone deacetylase inhibitor
pharmacophore
docking
molecular dynamic
simulation
ovarian cancer
Atomistic Origin of the Complex Morphological Evolution of Aluminum Nanoparticles during Oxidation: A Chain-like Oxide Nucleation and Growth Mechanism
期刊论文
ACS NANO, 2019, 卷号: 13, 期号: 3, 页码: 3005-3014
作者:
Zhang, Xingfan
;
Fu, Chengrui
;
Xia, Yujie
;
Duan, Yunrui
;
Li, Yifan
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  |  
浏览/下载:10/0
  |  
提交时间:2019/12/11
oxidation
nanoparticles
chain-like oxide growth
aluminum
reactive
molecular dynamic simulation
Dynamic and structural heterogeneity in undercooled miscible and immiscible metallic liquid
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 786, 页码: 627-635
作者:
Cheng, Y.
;
Wang, Y. Y.
;
Peng, C. X.
;
Zhang, Z. T.
;
Wang, P. F.
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/11
Miscible liquid
Immiscible liquid
Dynamic relaxation
Structural
heterogeneity
Molecular dynamics simulation
Galvanicdisplacement-induced codeposition of reduced-graphene-oxide/silver on alloy fibers for non-destructive SPME@SERS analysis of antibiotics
期刊论文
MICROCHIMICA ACTA, 2019, 卷号: 186, 期号: 1
作者:
Cui, Jingcheng
;
Chen, Shichao
;
Ma, Xicheng
;
Shao, Hua
;
Zhan, Jinhua
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2019/12/11
Microextraction
Solid-phase microextraction
Raman spectroscopy
Surface-enhanced Raman spectroscopy
Integrated analysis
Molecular
dynamic simulation
Spiked tissue mimic
Sulfadiazine
Sulfamethoxazole
Sulfonamide antibiotic
Effect of sulfate ions on oil detachment from calcite surface: experiments and molecular dynamics simulations
期刊论文
ARABIAN JOURNAL OF GEOSCIENCES, 2019, 卷号: 12
-
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2020/01/03
Contact angle experiment
Molecular dynamic simulation
Calcite surface
Sulfate ion
Oil detachment mechanism
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