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. Author manuscript; available in PMC: 2017 Aug 25.
Published in final edited form as: J Phys Chem B. 2016 May 6;120(33):8264–8275. doi: 10.1021/acs.jpcb.6b01950

Table 1.

Summary of calcium association rates (from BD simulations), computed free energy differences between open and closed states (from MD simulations) and average simulation time between opening events (from MD simulations) for a cutoff angle of 110°.

system kon [1/(M•s)] ΔG [kcal/mol] Δt
wild-type Ca2+-bound
NcTnC		 3.1 • 108 4.0 130 ns
NcTnC-D75Y 5.0 • 106 3.3 30 ns
NcTnC-E59D 1.2 • 107 2.7 40 ns
cTnC-G159D 1.0• 106 5.2 ~700 ns