Comparison of the binding free energy differences for Kv1.1 and Kv1.3, and the selectivity free energy for Kv1.3/Kv1.1, obtained using the FEP, TI and PMF methods, with the experimental results.

The FEP and TI results are taken from Table 2, and the PMF results are obtained from Table 3 using ΔΔGb = Gb(ShK[K18A])−Gb(ShK) (a similar result is obtained if ΔWwell is used instead of Gb). The change in selectivity free energy due to the mutation in column 4 follows from ΔΔGsel = ΔΔGb(Kv1.1)−ΔΔGb(Kv1.3). All energies are in units of kcal/mol.