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. 2012 Aug 20;109(36):14410-14415. doi: 10.1073/pnas.1202952109

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Fig. 1. — Thermodynamics and kinetics of P5GA hairpin under tension. (A) Free energy profile as a function of molecular extension z under tension f, obtained from the molecular simulation using SOP model. Shown are the three free energy profiles at f = 13.0, 14.7, and 17.0 pN. At f = f_m = 14.7 pN, the probability of being in UBA and NBA are equal. The profile is tilted towards UBA (or NBA) when f = 17.0 > f_m (or f = 13.0 < f_m). (B) Unfolding and folding probability P_U(f) and P_F(f)[ = 1 - P_U(f)] of P5GA against tension f. Results from the SOP model [P_F(f) and P_U(f)] and two state model (solid curves) are in good agreement. [or ] calculated from the tilted 1D free energy profile interpolated from results of the SOP model displays a good agreement with other results. (C) Mean folding time [τ_F(f)] and unfolding time [τ_U(f)] at varying tensions, obtained from the SOP simulation (circles), and obtained from the 1D simulation on the tilted free energy profile (squares), and mean first passage times (, calculated using the tilted free energy profile (solidcurves) are in a good agreement. The transition midforce determined at the intersection between τ_F(f) and τ_U(f) and is f_m = 14.7 pN.

Inline graphic — Thermodynamics and kinetics of P5GA hairpin under tension. (A) Free energy profile as a function of molecular extension z under tension f, obtained from the molecular simulation using SOP model. Shown are the three free energy profiles at f = 13.0, 14.7, and 17.0 pN. At f = f_m = 14.7 pN, the probability of being in UBA and NBA are equal. The profile is tilted towards UBA (or NBA) when f = 17.0 > f_m (or f = 13.0 < f_m). (B) Unfolding and folding probability P_U(f) and P_F(f)[ = 1 - P_U(f)] of P5GA against tension f. Results from the SOP model [P_F(f) and P_U(f)] and two state model (solid curves) are in good agreement. [or ] calculated from the tilted 1D free energy profile interpolated from results of the SOP model displays a good agreement with other results. (C) Mean folding time [τ_F(f)] and unfolding time [τ_U(f)] at varying tensions, obtained from the SOP simulation (circles), and obtained from the 1D simulation on the tilted free energy profile (squares), and mean first passage times (, calculated using the tilted free energy profile (solidcurves) are in a good agreement. The transition midforce determined at the intersection between τ_F(f) and τ_U(f) and is f_m = 14.7 pN.