Microcanonical versus Canonical Analysis of Protein Folding

Details Microcanonical versus Canonical Analysis of Protein Folding Microcanonical versus Canonical Analysis of Protein Folding

2008-02-26

arxiv.org/abs/0802.3798v2

Phys. Rev. Lett. 100, 258104 (2008)

Physics

Condensed Matter

Statistical Mechanics

4 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.100.258104

The microcanonical analysis is shown to be a powerful tool to characterize the protein folding transition and to neatly distinguish between good and bad folders. An off-lattice model with parameter chosen to represent polymers of these two types is used to illustrate this approach. Both canonical and microcanonical ensembles are employed. The required calculations were performed using parallel tempering Monte Carlo simulations. The most revealing features of the folding transition are related to its first-order-like character, namely, the S-bend pattern in the caloric curve, which gives rise to negative microcanonical specific heats, and the bimodality of the energy distribution function at the transition temperatures. Models for a good folder are shown to be quite robust against perturbations in the interaction potential parameters.

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