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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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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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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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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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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Molecular Dynamic Simulations of Montmorillonite–Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b00555 ◽

2015 ◽

Vol 119 (13) ◽

pp. 7282-7294 ◽

Author(s):

Thomas Underwood ◽

Valentina Erastova ◽

Pablo Cubillas ◽

H. Chris Greenwell

Keyword(s):

Molecular Dynamic ◽

Enhanced Oil Recovery ◽

Oil Recovery ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

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Antimicrobial and Cell-Penetrating Peptides: Structure, Assembly and Mechanisms of Membrane Lysis via Atomistic and Coarse-Grained Molecular Dynamic Simulations

Protein and Peptide Letters ◽

10.2174/0929866511009011313 ◽

2010 ◽

Vol 17 (11) ◽

pp. 1313-1327 ◽

Author(s):

Peter J. Bond ◽

Syma Khalid

Keyword(s):

Molecular Dynamic ◽

Cell Penetrating Peptides ◽

Coarse Grained ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Membrane Lysis ◽

Cell Penetrating ◽

Structure Assembly

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Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c08969 ◽

2021 ◽

Vol 125 (5) ◽

pp. 1487-1502

Author(s):

Stephan Mohr ◽

Felix Hoevelmann ◽

Jonathan Wylde ◽

Natascha Schelero ◽

Juan Sarria ◽

...

Keyword(s):

Molecular Dynamic ◽

Gas Hydrate ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations

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