Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.

Molecular dynamics simulations have been used extensively to model the folding and unfolding of proteins. The rates of folding and unfolding should follow the Arrhenius equation over a limited range of temperatures. This study shows that molecular dynamic simulations of the unfolding of crambin betw...

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Detalles Bibliográficos
Autores principales: Dalby, Andrew, Shamsir, Mohd Shahir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: F1000Research 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4629273/
https://www.ncbi.nlm.nih.gov/pubmed/26539292
http://dx.doi.org/10.12688/f1000research.6831.1
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author Dalby, Andrew
Shamsir, Mohd Shahir
author_facet Dalby, Andrew
Shamsir, Mohd Shahir
author_sort Dalby, Andrew
collection PubMed
description Molecular dynamics simulations have been used extensively to model the folding and unfolding of proteins. The rates of folding and unfolding should follow the Arrhenius equation over a limited range of temperatures. This study shows that molecular dynamic simulations of the unfolding of crambin between 500K and 560K do follow the Arrhenius equation. They also show that while there is a large amount of variation between the simulations the average values for the rate show a very high degree of correlation.
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spelling pubmed-46292732015-11-03 Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation. Dalby, Andrew Shamsir, Mohd Shahir F1000Res Research Article Molecular dynamics simulations have been used extensively to model the folding and unfolding of proteins. The rates of folding and unfolding should follow the Arrhenius equation over a limited range of temperatures. This study shows that molecular dynamic simulations of the unfolding of crambin between 500K and 560K do follow the Arrhenius equation. They also show that while there is a large amount of variation between the simulations the average values for the rate show a very high degree of correlation. F1000Research 2015-08-20 /pmc/articles/PMC4629273/ /pubmed/26539292 http://dx.doi.org/10.12688/f1000research.6831.1 Text en Copyright: © 2015 Dalby A and Shamsir MS http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Dalby, Andrew
Shamsir, Mohd Shahir
Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.
title Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.
title_full Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.
title_fullStr Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.
title_full_unstemmed Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.
title_short Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.
title_sort molecular dynamics simulations of the temperature induced unfolding of crambin follow the arrhenius equation.
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4629273/
https://www.ncbi.nlm.nih.gov/pubmed/26539292
http://dx.doi.org/10.12688/f1000research.6831.1
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