Table 4.
Summary of Mpro-Aptamers binding affinities. The Nmode was used to compute the entropy contribution.
| System | ΔGgas | ΔGsolv | ΔGPB Bind | TΔS | ΔGPB Bind-TΔS |
|---|---|---|---|---|---|
| MAptapro/Mpro | 140.77 (2.15) | −215.31 (25.92) | −74.54 (0.56) | −72.62 (5.33) | −1.92 (5.89) |
| MAptapro-IR1/Mpro | 184.97 (3.11) | −281.22 (2.99) | −96.25 (0.54) | −66.32 (5.17) | −29.93 (5.71) |
| MAptapro-IR2/Mpro | 294.60 (2.12) | −369.64 (1.94) | −75.04 (0.52) | −69.65 (3.69) | −5.39 (4.21) |
Data are reported as mean and SD of five snapshots extracted from the clustered representative structure. All units are reported in kcal/mole.