Table 1. Kinetic properties of Cartesian reaction coordinates.
progress | ensemble-averaged value (Å) |
||||
---|---|---|---|---|---|
variable | O | TS | C | C-O | fTS |
rms O | 3.26 ± 0.63 | 5.01 ± 0.49 | 6.13 ± 0.37 | 2.88 | 0.61 |
rms C | 6.32 ± 1.21 | 3.76 ± 0.53 | 2.35 ± 0.47 | −3.97 | 0.64 |
r CM,core-nmp | 22.50 ± 0.47 | 21.94 ± 0.57 | 20.53 ± 0.37 | −1.97 | 0.29 |
r CM,core-lid | 27.94 ± 1.95 | 23.02 ± 1.20 | 21.99 ± 0.53 | −5.96 | 0.83 |
r CM,nmp-lid | 32.90 ± 3.12 | 27.67 ± 1.61 | 23.67 ± 1.65 | −9.23 | 0.29 |
rCM,dom1-dom2 refers to the distance between the centers of mass of domains dom1 and dom2. Standard deviations reveal the variability of each reaction coordinate in each ensemble. fTS is an average of the values for the closing and opening transitions.