Result: In our calculation, the
E484K increased the binding free energy contribution with 3.7 kcal/mol, which is overestimated relative to the experimental data.
Result: Our calculation result also shows that the
E484K mutation enhances the binding.
Result: The binding free energy values of
E484K (1.9 kcal/mol),
Result: and that of E484K is 1.8 kcal/mol., as shown in Figure 1b.