Table 1.
Computed kon, k1 for Formation of the Encounter Complex, Lifetime of the Encounter Complex, % Productive Collisions, and Relative Translational Diffusion Coefficients D for the MDM2–p53 Binding Process and p53 Peptide Analogues Ranging from Fully Disordered (α = 0.1) to Fully Preorganized (α = 2.0) in the Presence of Hydrodynamic Interactions (HIs)a
| α = 0.1 | α = 0.5 | α = 1.0 | α = 2.0 | relative to
α = 0.1 |
|||
|---|---|---|---|---|---|---|---|
| α = 0.5 | α = 1.0 | α = 2.0 | |||||
| kon (107 M−1 s−1) | 5.7 ± 0.6 | 5.7 ± 0.3 | 5.6 ± 0.6 | 5.1 ± 0.8 | 1.0 ± 0.1 | 1.0 ± 0.2 | 0.9 ± 0.2 |
| k1 (107 M−1 s−1) | 6.1 ± 0.5 | 6.1 ± 0.3 | 6.2 ± 0.6 | 5.9 ± 0.6 | 1.0 ± 0.1 | 1.0 ± 0.1 | 1.0 ± 0.1 |
| lifetime of the encounter complex (ps) | 80 ± 20 | 90 ± 30 | 130 ± 50 | 80 ± 20 | 1.1 ± 0.5 | 1.6 ± 0.8 | 1.0 ± 0.4 |
| % productive collisions | 65 ± 3 | 64 ± 6 | 68 ± 3 | 66 ± 2 | 1.0 ± 0.1 | 1.1 ± 0.1 | 1.0 ± 0.1 |
| D (10−6 cm2/s) | 4.2 ± 0.7 | 3.9 ± 0.4 | 3.9 ± 0.5 | 4.0 ± 0.4 | 0.9 ± 0.2 | 0.9 ± 0.2 | 1.0 ± 0.2 |
a
Data shown are averages from 10 independent WE simulations; uncertainties represent two SEM.