Minimum model for the alpha-helix-beta-hairpin transition in proteins
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Updated: Jul 17, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
Published on: November 3, 2011
1Department of Physics, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1.
Abstract:
We present a minimal model for proteins, which is able to capture the structural conversion between the alpha-helix and beta-hairpin. In most regimes of the parameter space, the model produces a stable structure at a low temperature; in a few limited regimes of the parameter space, the model displays an beta-hairpin transition as the physical conditions vary. These variations include a perturbation on hydrogen bonding propensity at the middle of the modeled chain, or the change of the hydrophobicity of a designated pair along the chain. Using Monte Carlo simulations, we demonstrate the structural conversion by means of state diagrams, heat capacity maps, and free energy maps.
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