physica status solidi (b)
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Editor: Stefan Hildebrandt (Editor-in-Chief), Sabine Bahrs (Deputy Editor)
Online ISSN: 1521-3951
Computer simulations of protein translocation
Many biological processes involve translocation of protein molecules across pores. Shown in the cover picture of this issue is a snapshot from a computer simulation of the protein ubiquitin that is forced mechanically to enter a narrow cylindrical pore. As the force f applied at one end of the molecule pulls it along the pore, the confinement within the pore causes the protein to unfold. The ensuing changes in the protein's entropy and energy lead to a free energy barrier, which has to be surmounted for the translocation to occur. The magnitude of this barrier is estimated by Kirmizialtin et al. in the article . The plot was generated by using the PyMol software.
This paper is a presentation from the 1st Institute for the Theory of Advanced Materials in Information Technology Workshop on Computational Materials and Electronics held 20–22 October 2005 in Austin, USA. The present issue has been guest-edited by James Chelikowsky and Alex Demkov. The background of the cover shows a photograph of the tower of the University of Texas at Austin. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)