Table 5.

Relative binding free energy of the optimized peptides compared to the wild-type oncocin from MD simulations. The free energy change and uncertainty were calculated from the Bennett acceptance ratio of the forward and backward transformations. Negative ΔΔG indicates more favorable binding

	ΔΔG (kcal/mol)
P4K	−0.7 ± 0.2
P4R	−3.2 ± 0.2
L7K	−2.2 ± 0.2
L7R	−5.8 ± 0.2
P4K/L7K	1.6 ± 0.3
P4K/L7R	−2.7 ± 0.3
P4R/L7K	−2.8 ± 0.2
P4R/L7R	−3.9 ± 0.3