Mechanical unfolding of a simple model protein goes beyond the reach of one-dimensional descriptions

作者：Tapia Rojo R^*; Arregui S; Mazo J J; Falo F

来源：Journal of Chemical Physics, 2014, 141(13): 135102.

DOI：10.1063/1.4896620

We study the mechanical unfolding of a simple model protein. The Langevin dynamics results are analyzed using Markov-model methods which allow to describe completely the configurational space of the system. Using transition-path 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 one-dimensional picture: free-energy vs end-to-end 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 one-dimensional pictures are not the intermediate states of the unfolding dynamics.

• 出版日期2014-10-7