Differences in the binding free energy of ShK to Kv1.1 and Kv1.3 due to the K18A mutation, calculated with the FEP and TI methods.

The three contributions to the binding free energy difference and their sum (eq. 1) are listed in columns 2–4 (in units of kcal/mol). In each case, the results of the forward and backward calculations are given separately, followed by their average. The TI calculations are performed for the Coulomb parts only; the LJ contribution is taken from the FEP calculations. The uncertainties are calculated from block data analysis of the data.