Table 1.

The free energy of opening, as determined by WHAM analysis of umbrella sampling simulations, for cNTnC, cNTnC–cTnI, cNTnC–bepridil, cNTnC–cTnI–bepridil, cNTnC–dfbp-o, cNTnC–cTnI–dfbp-o, cNTnC–DPA, cNTnC–cTnI–DPA, cNTnC–W7, cNTnC–cTnI–W7. The free energy values were calculated from triplicate umbrella sampling simulations.

cTnC complex	Free energy of opening(kcal/mol)
Holo cTnC	13.8 ± 2.2
Tnl-bound Holo	−6.3 ± 0.2
Bepridil	1.6 ± 2.8
Tnl-bound Bepridil	−2.6 ± 0.4
dFBP-o	3.4 ± 0.5
Tnl-bound dFBP-o	−9.9 ± 4.9
DPA	3.1 ± 0.5
Tnl-bound DPA	−11.8 ± 1.5
W7	3.1 ± 0.8
Tnl-bound W7	−1.7 ± 0.7