Mechanical unfolding of a simple model protein goes beyond the reach of onedimensional descriptions
Abstract
We study the mechanical unfolding of a simple model protein. The Langevin dynamics results are analyzed using Markovmodel methods which allow to describe completely the configurational space of the system. Using transitionpath theory we also provide a quantitative description of the unfolding pathways followed by the system. Our study shows a complex dynamical scenario. In particular, we see that the usual onedimensional picture: freeenergy vs endtoend distance representation, gives a misleading description of the process. Unfolding can occur following different pathways and configurations which seem to play a central role in onedimensional pictures are not the intermediate states of the unfolding dynamics.
 Publication:

Journal of Chemical Physics
 Pub Date:
 October 2014
 DOI:
 10.1063/1.4896620
 arXiv:
 arXiv:1506.01928
 Bibcode:
 2014JChPh.141m5102T
 Keywords:

 Physics  Biological Physics;
 Quantitative Biology  Biomolecules
 EPrint:
 10 pages, 6 figures