Table 5.

Values of binding affinity (K_{D,in silico}, calculated using Equation (2) from molecular dynamics (MD)-derived values of ΔG_B, Section 5.2.11) of the top 3 affibody–IGKQRI clusters obtained by docking the peptide IGKQRI on amyloid beta A4 protein-binding affibody, ZHER2-binding affibody, and Protein A-binding affibody, followed by MD simulation of the affibody–IGKQRI complexes in the selected poses.

Affibody–IGKQRI Top Cluster	Amyloid beta A4-Binding Affibody (PDB ID: 2OTK)	ZHER2-Binding Affibody (2KZI)	Protein A-Binding Affibody (1H0T)
1	1.9 × 10−5 M	7.0 × 10−6 M	5.8 × 10−6 M
2	2.1 × 10−5 M	1.2 × 10−5 M	4.1 × 10−5 M
3	1.4 × 10−5 M	8.2 × 10−5 M	7.2 × 10−6 M