Table 3.
Percentage of dominant conformations of bee venom melittin (see Fig. 5) sampled in different dielectric environments at 300 K during the last 45 ns of the respective replica exchange simulations
| Conformation | ɛ = 80 | ɛ = 40 | ɛ = 20 | ɛ = 5 |
|---|---|---|---|---|
| 1 | 0.0 (0.0) | 33.5 (6.8) | 36.7 (5.7) | 97.4 (2.1) |
| 2 | 1.8 (1.8) | 10.3 (6.8) | 0.0 (0.0) | 2.6 (2.1) |
| 3 | 80.9 (4.3) | 42.5 (13.9) | 30.6 (1.9) | 0.0 (0.0) |
| 4 | 10.8 (1.7) | 13.2 (1.1) | 24.5 (7.4) | 0.0 (0.0) |
| 5 | 3.2 (2.1) | 0.0 (0.0) | 8.0 (0.2) | 0.0 (0.0) |
Errors of the averages given in parentheses are estimated according to from ±SD σ of N = 3 block averages (see Supplementary Table S2).