For titration calculations, simulations are performed individually at various values of B eq . Four repeats at each B value, and thereby concentration, are performed and the final average binding site occupancy is recorded. The reported Kendall tau values, indicating the quality of the data, is calculated from all the occupancy data across the four repeats. The data is bootstrapped with replacement 1000 times to get the final fit. In each bootstrap an average occupancy from a random repeat is assigned to each concentration, the curve described in Equation 13 is then fit to obtain values of K D . The mean and standard deviation of K D over these bootstraps are used to calculate ∆G according to Equation 11.