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Folding of a miniprotein with mixed fold

J. Chem. Phys. 127, 035102 (2007); doi:10.1063/1.2753835

Published 17 July 2007

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Sandipan Mohanty
John von Neumann Institut für Computing, Forschungszentrum Jülich, Jülich D-52425, Germany

U. H. E. Hansmann
Department of Physics, Michigan Technological University, Houghton, Michigan 49931-1295, USA and John von Neumann Institut für Computing, Forschungszentrum Jülich, Jülich D-52425, Germany
Using the 28 residue betabetaalpha protein FSD-EY as a target system, we examine correction terms for the ECEPP/3 force field. We find an increased probability of formation of the native state at low temperatures resulting from a reduced propensity to form alpha helices and increased formation of beta sheets. Our analysis of the observed folding events suggests that the C-terminal helix of FSD-EY is much more stable than the N-terminal beta hairpin and forms first. The hydrophobic groups of the helix provide a template which promotes the formation of the beta hairpin that is never observed to form without the helix. ©2007 American Institute of Physics
History: Received 25 April 2007; accepted 7 June 2007; published 17 July 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/035102/1
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KEYWORDS and PACS

Keywords
PACS
  • 87.14.Ee
    Proteins
  • 87.15.Cc
    Folding and sequence analysis of biomolecules
  • 87.15.He
    Biomolecular dynamics and conformational changes
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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