Gibbs free energies and equilibrium dissociation constants for single- and double-ion occupancy from 2-D PMF computations
| Occupancy group | Occupancy | Dissociation constant (mol/L) | ΔG (kcal/mol) | |
| KD(single) | KD(double) | ΔG | ||
| Single-ion occupancy | Na | 4.88E-14 | −19.19 | |
| K | 7.56E-12 | −16.03 | ||
| Na at innermost position | Na–Na | 4.27E-03 | −3.42 | |
| K–Na | 8.44E-03 | −2.99 | ||
| K at innermost position | K–K | 9.85E-03 | −2.89 | |
| Na–K | 7.29E-03 | −3.08 | ||
| Occupancy group | Occupancy | Dissociation constant (mol/L) | ΔG (kcal/mol) | |
| KD(single) | KD(double) | ΔG | ||
| Single-ion occupancy | Na | 4.88E-14 | −19.19 | |
| K | 7.56E-12 | −16.03 | ||
| Na at innermost position | Na–Na | 4.27E-03 | −3.42 | |
| K–Na | 8.44E-03 | −2.99 | ||
| K at innermost position | K–K | 9.85E-03 | −2.89 | |
| Na–K | 7.29E-03 | −3.08 | ||
Values were calculated from the following data: KD (single) for Na, from Fig. 3 A, and from equivalent data for K; KD (double) from the data in the 2-D PMFs in Fig. 3 C.