Backbone and Sidechain Ordering in a small Protein

Details Backbone and Sidechain Ordering in a small Protein Backbone and Sidechain Ordering in a small Protein

2007-11-26

arxiv.org/abs/0711.4090v1

Physics

Biological Physics

accepted in J. Chem. Phys

Scientific paper

10.1063/1.2819679

We investigate the relation between backbone and side-chain ordering in a small protein. For this purpos e we have performed multicanonical simulations of the villin headpiece subdomain HP-36, an often used to y 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 (2007) 4244) 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.

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