Dissociation constants, melting temperatures, average reversible coupled binding and folding transition rates calculated using various coarse-grained models with and without explicit charges and/or 0.05 M salt.

KD was calculated from REX simulations at 300 K(see Table 1 for the experimental values); kTS was calculated from the production Langevin simulations at the corresponding Tm, as kTS = NTS/ttot, where NTS is the number of reversible binding and folding transitions observed during the total simulation time span ttot. As all simulations were performed at Tm, kTS as defined is half of the binding and unbinding rates. kcapkesc and kevo are defined in Eqns. 1–4. The effective concentrations of these simulations are 1.66 mM, 1.66 mM and 1.43 mM for p53-TAD1/TAZ2, HIF-1α/TAZ1 and NCBD/ACTR, respectively. All uncertainties were estimated as the differences between results calculated from the first and second halves of the data.