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. Author manuscript; available in PMC: 2020 Jan 18.
Published in final edited form as: J Mol Biol. 2018 Dec 7;431(2):422–432. doi: 10.1016/j.jmb.2018.12.001

Figure 3.

Figure 3.

(A) Potential of mean force (PMF) as a function of Qinter at 314 K for five NCBD/ACTR models. These profiles were obtained from MD production simulations and calculated as −RTln[P(Qinter)], where P(Qinter) is the probability distribution of Qinter, T is the temperature, and R is the gas constant. All traces have been shifted such that the free energy value at Qinter=0 is zero. (B) Same as (A) except that all traces have been shifted that free energy value at Qinter=0.58 is zero. (C) Association and dissociation rates as a function of the H1 helicity of unbound ACTR.