Protein energy landscapes as studied by a generalized-ensemble approach with Tsallis statistics

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The free energy landscapes of a small peptide were calculated as a function of a suitable reaction coordinate for a large temperature range. Generalized-ensemble simulations, based on Tsallis generalized statistical mechanics were used for calculations. A set of characteristic temperatures for peptide were determined. The fractal dimension of these energy landscapes also measured. The fractal dimension d(T) as a function of temperature was shown to be sensitive to thermodynamic transitions in the molecules.

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Chaos, Solitons and Fractals