Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition

Materials Today Communications ◽

10.1016/j.mtcomm.2021.102628 ◽

2021 ◽

pp. 102628

Author(s):

Liang Song ◽

Feng-Qi Zhao ◽

Si-Yu Xu ◽

Cai-Chao Ye ◽

Xue-Hai Ju

Keyword(s):

Molecular Dynamic ◽

Aluminum Nanoparticles ◽

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Atomistic insight into the microexplosion-accelerated oxidation process of molten aluminum nanoparticles

Combustion and Flame ◽

10.1016/j.combustflame.2019.12.027 ◽

2020 ◽

Vol 214 ◽

pp. 238-250 ◽

Author(s):

Gang Li ◽

Liangliang Niu ◽

Weizhe Hao ◽

Yu Liu ◽

Chaoyang Zhang

Keyword(s):

Molten Aluminum ◽

Oxidation Process ◽

Aluminum Nanoparticles ◽

Accelerated Oxidation ◽

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Molecular dynamic simulations of the tubulin–human gamma synuclein complex: structural insight into the regulatory mechanism involved in inducing resistance against Taxol

Molecular BioSystems ◽

10.1039/c3mb25427e ◽

2013 ◽

Vol 9 (6) ◽

pp. 1470 ◽

Author(s):

Manivel Panneerselvam ◽

Kannan Muthu ◽

Muthukumaran Jayaraman ◽

Upasana Sridharan ◽

Pranitha Jenardhanan ◽

...

Keyword(s):

Molecular Dynamic ◽

Regulatory Mechanism ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Structural Insight ◽

Complex Structural ◽

Insight Into ◽

Inducing Resistance

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Microsecond Scale Replica Exchange Molecular Dynamic Simulation of Villin Headpiece: An Insight into the Folding Landscape

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2011.10508612 ◽

2011 ◽

Vol 28 (6) ◽

pp. 845-860 ◽

Author(s):

Vinod Jani ◽

Uddhavesh B. Sonavane ◽

Rajendra Joshi

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Replica Exchange ◽

Villin Headpiece ◽

Replica Exchange Molecular Dynamic ◽

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Molecular dynamic insight into the ethanol effect on Tretinoin drug delivery through carbon nanotubes

Journal of Nanostructure in Chemistry ◽

10.1007/s40097-014-0091-4 ◽

2014 ◽

Vol 4 (1) ◽

Author(s):

Maryam Ghadamgahi ◽

Davood Ajloo

Keyword(s):

Carbon Nanotubes ◽

Drug Delivery ◽

Molecular Dynamic ◽

Ethanol Effect ◽

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Molecular Dynamic Simulation and Density Functional Theory Insight into the Nitrogen Rich explosive 1,5-diaminotetrazole(DAT)

Procedia Engineering ◽

10.1016/j.proeng.2017.12.047 ◽

2018 ◽

Vol 211 ◽

pp. 546-554 ◽

Author(s):

Peng Ma ◽

Yong Pan ◽

Jun-cheng Jiang ◽

Shun-guan Zhu

Keyword(s):

Density Functional Theory ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Density Functional ◽

Functional Theory ◽

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Insight into the therapeutic potential of a bicyclic hydroxypyridone compound as COMT inhibitor in the treatment of Parkinson’s Disease: A Molecular Dynamic Simulation Approach

Chemistry & Biodiversity ◽

10.1002/cbdv.202100204 ◽

2021 ◽

Author(s):

Mahmoud Soliman ◽

Temitayo I. Subair ◽

Oluwole B. Akawa ◽

Opeyemi S. Soremekun ◽

Fisayo A. Olotu

Keyword(s):

Parkinson’S Disease ◽

Parkinson's Disease ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Therapeutic Potential ◽

Simulation Approach ◽

Comt Inhibitor ◽

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Synthesis, molecular dynamic simulation, and density functional theory insight into the cocrystal explosive of 2,4,6-trinitrotoluene/1,3,5-trinitrobenzene

Combustion Explosion and Shock Waves ◽

10.1134/s0010508217050148 ◽

2017 ◽

Vol 53 (5) ◽

pp. 596-604 ◽

Author(s):

P. Ma ◽

Ya.-T. Jin ◽

P.-H. Wu ◽

W. Hu ◽

Y. Pan ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Density Functional ◽

Functional Theory ◽

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Experimental, quantum chemical calculations, and molecular dynamic simulations insight into the corrosion inhibition properties of 2-(6-methylpyridin-2-yl)oxazolo[5,4-f][1,10]phenanthroline on mild steel

Research on Chemical Intermediates ◽

10.1007/s11164-012-0726-3 ◽

2012 ◽

Vol 39 (5) ◽

pp. 1927-1948 ◽

Author(s):

I. B. Obot ◽

N. O. Obi-Egbedi ◽

E. E. Ebenso ◽

A. S. Afolabi ◽

E. E Oguzie

Keyword(s):

Molecular Dynamic ◽

Quantum Chemical Calculations ◽

Corrosion Inhibition ◽

Quantum Chemical ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

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Structural Insight into Transition Metal Oxide Containing Glasses by Molecular Dynamic Simulations

Molecular Dynamics Simulations of Disordered Materials - Springer Series in Materials Science ◽

10.1007/978-3-319-15675-0_8 ◽

2015 ◽

pp. 181-213 ◽

Author(s):

Monia Montorsi ◽

Giulia Broglia ◽

Consuelo Mugoni

Keyword(s):

Transition Metal ◽

Metal Oxide ◽

Molecular Dynamic ◽

Transition Metal Oxide ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Structural Insight ◽

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Insight into binding modes of p53 and inhibitors to MDM2 based on molecular dynamic simulations and principal component analysis

Molecular Physics ◽

10.1080/00268976.2015.1087598 ◽

2015 ◽

Vol 114 (1) ◽

pp. 128-140 ◽

Author(s):

Weiyuan Cheng ◽

Zhiqiang Liang ◽

Wei Wang ◽

Changhong Yi ◽

Hongyun Li ◽

...

Keyword(s):

Principal Component Analysis ◽

Molecular Dynamic ◽

Principal Component ◽

Component Analysis ◽

Molecular Dynamic Simulations ◽

Binding Modes ◽

Dynamic Simulations ◽

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