Backbone and side-chain ordering in a small protein.

Backbone and side-chain ordering in a small protein. Research Abstract Details 

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Backbone and side-chain ordering in a small protein. Abstract Text:

Yanjie Wei,Walter Nadler,Ulrich H E Hansmann,Yanjie Wei,Walter Nadler,Ulrich H E Hansmann,Yanjie Wei,Walter Nadler,Ulrich H E Hansmann,

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.

Backbone and side-chain ordering in a small protein. Publishing Authors By Initials

Y Wei,W Nadler,UH Hansmann,Y Wei,W Nadler,UH Hansmann,Y Wei,W Nadler,UH Hansmann,

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Backbone and side-chain ordering in a small protein. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 025105

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ISSN: 0021-9606

DAY: 14

MONTH: Jan

YEAR: 2008

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LANGUAGE: eng

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AFFILIATION: Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA.

Country: United States

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MEDLINETA: J Chem Phys

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