This title appears in the Scientific Report :
2008
Please use the identifier:
http://hdl.handle.net/2128/19027 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.2819679 in citations.
Backbone and Sidechain Ordering in a small Protein
Backbone and Sidechain Ordering in a small Protein
We investigate the relation between backbone and side-chain ordering in a small protein. For this purpose, we have performed multicanonical simulations of the villin headpiece subdomain HP-36, an often used toy model in protein studies. Concepts of circular statistics are introduced to analyze side-...
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Personal Name(s): | Wei, Y. |
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Nadler, W. / Hansmann, U. H. E. | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: | The @journal of chemical physics, 128 (2008) S. 025105 |
Imprint: |
Melville, NY
American Institute of Physics
2008
|
Physical Description: |
025105 |
PubMed ID: |
18205480 |
DOI: |
10.1063/1.2819679 |
Document Type: |
Journal Article |
Research Program: |
Scientific Computing |
Series Title: |
Journal of Chemical Physics
128 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.2819679 in citations.
We investigate the relation between backbone and side-chain ordering in a small protein. For this purpose, we have performed multicanonical simulations of the villin headpiece subdomain HP-36, an often used toy model in protein studies. Concepts of circular statistics are introduced to analyze side-chain fluctuations. In contrast to earlier studies on homopolypeptides [Wei et al., J. Phys. Chem. B 111, 4244 (2007)], we do not find collective effects leading to a separate transition. Rather, side-chain ordering is spread over a wide temperature range. Our results indicate a thermal hierarchy of ordering events, with side-chain ordering appearing at temperatures below the helix-coil transition but above the folding transition. We conjecture that this thermal hierarchy reflects an underlying temporal order, and that side-chain ordering facilitates the search for the correct backbone topology. |