Table 1.
Relative thermodynamic stability in selectivity filter sites, ΔΔG(K+ → Na+), from BAR-US (or BAR for unconstrained simulations)
| ΔΔG(kcal/mol) | S0 | S1 | S2 | S3 | S4 |
| Upper plane | −1.4 ± 0.3 (B01) | −2.2 ± 0.4 (B12) | −3.9 ± 0.3 (B23) | −4.7 ± 0.4 (B34) | |
| Crystal/cage | +1.7 ± 0.3 (S0) | +2.6 ± 0.2 (S1) | +5.42 ± 0.07 (S2) | +4.96 ± 0.07 (S3) | +3.97 ± 0.09 (S4) |
| Lower plane | −2.0 ± 0.1 (B01) | −2.8 ± 0.4 (B12) | −3.7 ± 0.6 (B23) | −3.4± 0.5 (B34) | |
| Unconstrained | −0.9 ± 0.1 | −0.3± 0.3 | +0.5 ± 0.3 | +2.0 ± 0.4 | −1.3 ± 0.4 |
| BAR-US | −0.7 ± 0.1 (1D) | −0.56 ± 0.07 (1D) | +0.32 ± 0.06 (1D) | +1.54 ± 0.07 (1D) | −1.3± 0.2 (1D) |
| −0.74 ± 0.07 (2D) | +2.27± 0.05 (3D) | +1.89 ± 0.05 (2D) |