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Anders Irbäck. Photo.

Anders Irbäck

Professor

Anders Irbäck. Photo.

Thermal versus mechanical unfolding of ubiquitin

Author

  • Anders Irbäck
  • Simon Mitternacht

Summary, in English

The authors studied the temperature-induced unfolding of ubiquitin by all-atom Monte Carlo simulations. The unfolding behavior is compared with that seen in previous simulations of the mechanical unfolding of this protein, based on the same model. In mechanical unfolding, secondary-structure elements were found to break in a quite well-defined order. In thermal unfolding, the authors saw somewhat larger event-to-event fluctuations, but the unfolding pathway, was still far from random. Two long-lived secondary-structure elements could be identified in the simulations. These two elements have been found experimentally to be the thermally most stable ones. Interestingly, one of these long-lived elements, the first P-hairpin, was found to break early in the mechanical unfolding simulations. Their combined simulation results thus enable the authors to predict in detail important differences between the thermal and mechanical unfolding behaviors of ubiquitin.

Department/s

  • Computational Biology and Biological Physics

Publishing year

2006

Language

English

Pages

759-766

Publication/Series

Proteins

Volume

65

Issue

3

Document type

Journal article

Publisher

John Wiley and Sons

Topic

  • Biophysics

Keywords

  • protein folding
  • unfolding
  • temperature-induced unfolding
  • all-atom model
  • force-induced
  • Monte Carlo simulation

Status

Published

ISBN/ISSN/Other

  • ISSN: 0887-3585