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.
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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.
创建时间：
2013-11-07
