Table 2. The binding energies and corresponding ΔEa upon the inclusion complex of dsRNA-ligands (a and b).
acomplex | BE(kcal.mol−1) | bcomplex | BE(kcal.mol−1) | ΔEd(kcal.mol−1) |
U1a | −3.94 | U1b | −4.83 | 0.89 |
U2a | −3.91 | U2b | −5.22 | 1.31 |
U3a | −3.63 | U3b | −5.17 | 1.54 |
U4a | −3.88 | U4b | −5.02 | 1.14 |
N1a | −4.46 | N1b | −5.64 | 1.18 |
N2a | −4.26 | N2b | −5.32 | 1.06 |
N3a | −4.05 | N3b | −5.35 | 1.30 |
N4a | −3.96 | N4b | −5.29 | 1.33 |
BE: binding energy upon complex; ΔEd: Energy difference value between acomplex and bcomplex; Dai(a); Kae(b); U1–U4: dsRNA with UUU triplets; N1–N4: dsRNA without UUU triplets;
complex: ligand a binding with U1–U4 and N1–N4, respectively;
complex: ligand b binding with U1–U4 and N1–N4, respectively.