Molecular Dynamics Simulations Provide Insights into Structure and Function of Amadoriase Enzymes

Research Bulletin of the National Technical University of Ukraine Kyiv Politechnic Institute ◽

10.20535/1810-0546.2017.2.98306 ◽

2017 ◽

Vol 0 (2) ◽

pp. 45-57

Author(s):

Federica Rigoldi ◽

Ludovica Spero ◽

Andrea Dalle Vedove ◽

Alberto Redaelli ◽

Emilio Parisini ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structure And Function ◽

Dynamics Simulations ◽

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Author response for "Exploring the Effect of Silicene monolayer on the Structure and Function of Villin headpiece and Amyloid fibrils by Molecular dynamics simulations"

10.1002/prot.25998/v2/response1 ◽

2020 ◽

Author(s):

Yajie Meng ◽

Ruirui Liu ◽

Liting Song ◽

Min Zhu ◽

Honglin Zhai ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Amyloid Fibrils ◽

Structure And Function ◽

Author Response ◽

Villin Headpiece ◽

Dynamics Simulations ◽

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Decision letter for "Exploring the Effect of Silicene monolayer on the Structure and Function of Villin headpiece and Amyloid fibrils by Molecular dynamics simulations"

10.1002/prot.25998/v2/decision1 ◽

2020 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Amyloid Fibrils ◽

Structure And Function ◽

Villin Headpiece ◽

Dynamics Simulations ◽

Download Full-text

Exploring the effect of silicene monolayer on the structure and function of villin headpiece and amyloid fibrils by molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.25998 ◽

2020 ◽

Vol 89 (1) ◽

pp. 107-115

Author(s):

Yajie Meng ◽

Ruirui Liu ◽

Liting Song ◽

Min Zhu ◽

Honglin Zhai ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Amyloid Fibrils ◽

Structure And Function ◽

Villin Headpiece ◽

Dynamics Simulations ◽

Download Full-text

The Autotransporter β Domain: Insights into Structure and Function through Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2011.11.3398 ◽

2012 ◽

Vol 102 (3) ◽

pp. 624a

Author(s):

Daniel A. Holdbrook ◽

Thomas J. Piggot ◽

Syma Khalid

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structure And Function ◽

Dynamics Simulations ◽

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Effect of Lipid Unsaturation on Membrane Protein Structure and Function from Multi-Microsecond Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2011.11.2725 ◽

2012 ◽

Vol 102 (3) ◽

pp. 498a

Author(s):

Igor Vorobyov ◽

Matthew B. Roark ◽

Scott E. Feller ◽

Toby W. Allen

Keyword(s):

Molecular Dynamics ◽

Protein Structure ◽

Membrane Protein ◽

Molecular Dynamics Simulations ◽

Structure And Function ◽

Membrane Protein Structure ◽

Protein Structure And Function ◽

Lipid Unsaturation ◽

Dynamics Simulations ◽

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Investigating the Effect of Cancer-Related Mutations on the Structure and Function of Integrin αVβ3 Heterodimers through Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2017.11.3167 ◽

2018 ◽

Vol 114 (3) ◽

pp. 579a

Author(s):

Rey Kristoffer V. Salinas ◽

Raphael D. Caballes ◽

Andre Rhey C. Haro ◽

Neil Andrew D. Bascos

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Integrin Αvβ3 ◽

Structure And Function ◽

Dynamics Simulations ◽

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Decision letter for "Exploring the Effect of Silicene monolayer on the Structure and Function of Villin headpiece and Amyloid fibrils by Molecular dynamics simulations"

10.1002/prot.25998/v1/decision1 ◽

2020 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Amyloid Fibrils ◽

Structure And Function ◽

Villin Headpiece ◽

Dynamics Simulations ◽

Download Full-text

Long-timescale molecular dynamics simulations of protein structure and function

Current Opinion in Structural Biology ◽

10.1016/j.sbi.2009.03.004 ◽

2009 ◽

Vol 19 (2) ◽

pp. 120-127 ◽

Author(s):

John L Klepeis ◽

Kresten Lindorff-Larsen ◽

Ron O Dror ◽

David E Shaw

Keyword(s):

Molecular Dynamics ◽

Protein Structure ◽

Molecular Dynamics Simulations ◽

Structure And Function ◽

Protein Structure And Function ◽

Dynamics Simulations ◽

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Review for "Exploring the Effect of Silicene monolayer on the Structure and Function of Villin headpiece and Amyloid fibrils by Molecular dynamics simulations"

10.1002/prot.25998/v1/review1 ◽

2020 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Amyloid Fibrils ◽

Structure And Function ◽

Villin Headpiece ◽

Dynamics Simulations ◽

Download Full-text

The Fats of Life: Using Computational Chemistry to Characterise the Eukaryotic Cell Membrane

Australian Journal of Chemistry ◽

10.1071/ch19353 ◽

2020 ◽

Vol 73 (3) ◽

pp. 85 ◽

Author(s):

Katie A. Wilson ◽

Lily Wang ◽

Hugo MacDermott-Opeskin ◽

Megan L. O'Mara

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayers ◽

Current Knowledge ◽

Computational Modelling ◽

Eukaryotic Cell ◽

Computational Techniques ◽

Lipid Species ◽

Dynamics Simulations ◽

Our current knowledge of the structural dynamics and complexity of lipid bilayers is still developing. Computational techniques, especially molecular dynamics simulations, have increased our understanding significantly as they allow us to model functions that cannot currently be experimentally resolved. Here we review available computational tools and techniques, the role of the major lipid species, insights gained into lipid bilayer structure and function from molecular dynamics simulations, and recent progress towards the computational modelling of the physiological complexity of eukaryotic lipid bilayers.

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