Free energies ΔG (kJ mol−1) for water, glycerol and H2O2 permeation through the NPA filter, for both uptake and efflux, calculated by metadynamics. Data shown as mean ± SEM. N = number of simulations. Data are calculated from the absolute ΔG of each successful permeation event and averaged.
| ΔG (kJ mol−1) | |||
|---|---|---|---|
| Watera | Glycerola | H2O2 | |
| Uptake | 26 ± 5 (n = 7) | 40 ± 4 (n = 8) | 29 ± 8 (n = 12) |
| Efflux | 21 ± 5 (n = 14) | 35 ± 10 (n = 10) | 37 ± 7 (n = 10) |
a
Values taken from Wragg et al.21