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Umbrella sampling results of cNTnC–bepridil, cNTnC–dfbp-o, cNTnC–DPA, cNTnC–W7 systems. Free energies of opening were determined by WHAM analysis of umbrella sampling simulations. Small molecule-bound forms of cNTnC exhibited a lower relative free energy of opening compared to the corresponding small molecule-free system. These values were calculated from triplicate simulations.
