Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow

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. Andrew R. Dalby ( ) Corresponding author: [email protected] Dalby AR and Shamsir MS. How to cite this article: Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin 2015, :589 (doi: Follow the Arrhenius Equation. [version 1; referees: 1 approved, 2 approved with reservations] F1000Research 4 ) 10.12688/f1000research.6831.1 © 2015 Dalby AR and Shamsir MS. This is an open access article distributed under the terms of the Copyright: Creative Commons Attribution , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Licence The author(s) declared that no grants were involved in supporting this work. Grant information: Competing interests: No competing interests were disclosed. 20 Aug 2015, :589 (doi: ) First published: 4 10.12688/f1000research.6831.1 1