Microcanonical versus Canonical Analysis of Protein Folding - Condensed Matter > Statistical MechanicsReport as inadecuate




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



Author: J. Hernández-Rojas, J. M. Gomez Llorente

Source: https://arxiv.org/







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