Table 2. 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.
| Models | Calc. K D | T m (K) | k TS (µs−1) | k cap (ns−1) | k esc (ns−1) | k evo (ns−1) |
| TAD1/TAZ2 | ||||||
| No charge | 1.4±2.0 µM | 327 | 4.3±1.5 | 1.4 | 8.0 | 0.049 |
| Charged, 0.05M salt | 1.6±1.6 µM | 340 | 14.5±1.1 | 3.2 | 4.1 | 0.08 |
| Explicit charges | 4.9±3.2 µM | 335 | 27.0±0.2 | 32.1 | 0.10 | 0.16 |
| HIF-1α/TAZ1 | ||||||
| No charge | 64±64 nM | 327 | 6.1±0.5 | 2.8 | 6.3 | 0.022 |
| Charged, 0.05M salt | 9.4±9.6 nM | 340 | 10.2±1.8 | 3.4 | 5.6 | 0.039 |
| Explicit charges | 1.3±1.6 nM | 345 | 29.4±3.7 | 5.0 | 0.69 | 0.048 |
| NCBD/ACTR | ||||||
| No charge | 67±99 nM | 318 | 0.53±0.2 | 0.13 | 0.61 | 0.0043 |
| Charged, 0.05M salt | 96±92 nM | 315 | 1.7±0.1 | 0.29 | 0.31 | 0.0074 |
| Explicit charges | 39±14 nM | 322 | 5.2±0.7 | 0.79 | 0.020 | 0.012 |
K D was calculated from REX simulations at 300 K(see Table 1 for the experimental values); k TS was calculated from the production Langevin simulations at the corresponding T m, as k TS = N TS/t tot, where N TS is the number of reversible binding and folding transitions observed during the total simulation time span t tot. As all simulations were performed at T m, k TS as defined is half of the binding and unbinding rates. k cap k esc and k evo 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.