2008/02/29 by J. Hernández-Rojas, J. Hernández‐Rojas, J. M. Gomez Llorente
Biochemistry, Genetics and Molecular Biology · Materials Science · Mathematics · Physics and Astronomy · #Bimodality #Canonical ensemble #Markov chain Monte Carlo #Material Dynamics and Properties #Mathematics #Microcanonical ensemble #Monte Carlo method #Monte Carlo molecular modeling #Parallel tempering #Physics #Protein Structure and Dynamics #Quantum mechanics #Statistical mechanics #Statistical physics #Statistics #Theoretical and Computational Physics #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevlett.100.258104
published as Phys. Rev. Lett. 100, 258104 (2008) · 4 pages, 4 figures
openalex publication_date 2008/06/25 · arxiv created 2008/06/26 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.