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The pKa value, SF radius, and number of Na+ ions in the pore for the free energy simulations
| Neutral |
Charged |
||||
|---|---|---|---|---|---|
| 0 mV | −170 mV | 0 mV | −100 mV | ||
| pKa | S0 | 5.5 ± 0.7 | 7.0 ± 1.3 | 6.5 ± 0.7 | 6.9 ± 1.3 |
| S1 | 7.3 ± 1.5 | 8.3 ± 0.7 | 6.9 ± 0.7 | 8.0 ± 1.1 | |
| average | 6.4 ± 1.6 | 7.6 ± 1.2 | 6.7 ± 0.6 | 7.5 ± 1.2 | |
| SF radius (Å) | average | 2.16 ± 0.11 | 2.21 ± 0.10 | 2.15 ± 0.08 | 2.23 ± 0.09 |
| Number of Na+ | average | 1.9 ± 0.2 | 1.81 ± 0.19 | 1.96 ± 0.11 | 1.82 ± 0.19 |
Voltage numbers shown are target voltages.
