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. Author manuscript; available in PMC: 2017 Sep 8.
Published in final edited form as: J Mol Biol. 2016 Jun 15;428(14):2847–2859. doi: 10.1016/j.jmb.2016.06.002

Fig. 2.

Fig. 2

Characteristics of the thermally induced folding–unfolding transition of BWYV PK simulated using the temperature–REMD method at C = 500 mM and f = 0. (a and b) Free energy profiles of the molecular extension (a; Ree) and radius of gyration (b; Rg) at 20, 60, 80, and 110 °C. Each curve is normalized to G = 0 at its probability P(R) maximum. (c) Temperature dependence of the fraction of the four prominent states, which are explicitly labeled.