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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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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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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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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Insight into the binding modes of Lassa nucleoprotein complexed with ssRNA by molecular dynamic simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2014.923785 ◽

2014 ◽

Vol 33 (5) ◽

pp. 946-960 ◽

Author(s):

Ying Zhang ◽

Hang Chen ◽

Ju-Guang Han

Keyword(s):

Free Energy ◽

Molecular Dynamic ◽

Free Energy Calculations ◽

Molecular Dynamic Simulations ◽

Binding Modes ◽

Dynamic Simulations ◽

Energy Calculations ◽

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Comparative Electrochemistry of Sodium and Lithium Intercalation in Mixed-Alkali Transition Metal Oxide Cathodes: Insight Into Structure and Reactivity

ECS Meeting Abstracts ◽

10.1149/ma2013-02/6/371 ◽

2013 ◽

Keyword(s):

Transition Metal ◽

Metal Oxide ◽

Transition Metal Oxide ◽

Lithium Intercalation ◽

Mixed Alkali ◽

Oxide Cathodes ◽

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Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions

International Journal of Molecular Sciences ◽

10.3390/ijms12021389 ◽

2011 ◽

Vol 12 (2) ◽

pp. 1389-1409 ◽

Author(s):

Marc Brüssel ◽

Philipp J. Di Dio ◽

Kilian Muñiz ◽

Barbara Kirchner

Keyword(s):

Free Energy ◽

Transition Metal ◽

Ab Initio ◽

Molecular Dynamic ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Transition Metal Catalyzed ◽

Catalyzed Reactions ◽

Metal Catalyzed ◽

Energy Surfaces

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Experimental insight into catalytic mechanism of transition metal oxide nanoparticles on combustion of 5-Amino-1H-Tetrazole energetic propellant by multi kinetics methods and TG-FTIR-MS analysis

Fuel ◽

10.1016/j.fuel.2019.02.007 ◽

2019 ◽

Vol 245 ◽

pp. 78-88 ◽

Author(s):

Dan Zhang ◽

Cheng-Yang Cao ◽

Song Lu ◽

Yuan Cheng ◽

He-Ping Zhang

Keyword(s):

Transition Metal ◽

Metal Oxide ◽

Catalytic Mechanism ◽

Metal Oxide Nanoparticles ◽

Transition Metal Oxide ◽

Oxide Nanoparticles ◽

Ms Analysis ◽

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Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5

Journal of Molecular Modeling ◽

10.1007/s00894-013-1815-y ◽

2013 ◽

Vol 19 (6) ◽

pp. 2635-2645 ◽

Author(s):

Wei Wang ◽

Xiaoning Cao ◽

Xiaolei Zhu ◽

Yongliang Gu

Keyword(s):

Molecular Dynamic ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

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Insight into the interaction mechanisms of N 2 / H 2 O / CO 2 /C mixture at extreme conditions by reactive molecular dynamic simulations

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202100360 ◽

2021 ◽

Author(s):

Jincheng Ji ◽

Weihua Zhu

Keyword(s):

Molecular Dynamic ◽

Molecular Dynamic Simulations ◽

Extreme Conditions ◽

Dynamic Simulations ◽

Interaction Mechanisms ◽

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Insight into the binding mode of HIF-2 agonists through molecular dynamic simulations and biological validation

European Journal of Medicinal Chemistry ◽

10.1016/j.ejmech.2020.112999 ◽

2020 ◽

pp. 112999

Author(s):

Yancheng Yu ◽

Quanwei Yu ◽

Simeng Liu ◽

Chenyang Wu ◽

Xiaojin Zhang

Keyword(s):

Molecular Dynamic ◽

Binding Mode ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Biological Validation ◽

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