Figure 3.

Dependence of computed free-energy differences between open and closed states on the cutoff angle. Values for the Anton wild-type Ca²⁺-bound TnC simulation, the Anton V44Q Ca²⁺-bound TnC simulation, the Anton E40A Ca²⁺-bound TnC simulation, and the Anton wild-type apo TnC simulation are shown. Free energies are calculated based on the Boltzmann distribution of states. The widely accepted open-closed cutoff criterion of 90° is marked by a vertical black line.