Table 2.
Averaged differences in free energy components (kcal mol−1) calculated for the binding of CysMeTANDEM to the ATAT- and ICIC-containing decanucleotides according to the thermodynamic cycles depicted in Figure 4
| (A) | ΔG(4)cycle1 | ΔG(3)cycle1 |
| CysMeTANDEM:ATAT→CysMeTANDEM:A[mC]IT | ATAT→A[mC]IT | |
| ΔGtot | 50.5 ± 0.8 | 48.7 ± 0.8 |
| ΔGele | 46.2 ± 0.8 | 45.6 ± 0.4 |
| ΔGvdW | 0.3 ± 0.1 | 0.8 ± 0.1 |
| ΔGpmf | 4.0 ± 0.1 | 2.4 ± 0.5 |
| (B) | ΔG(4)cycle2 | ΔG(3)cycle2 |
| CysMeTANDEM:A[mC]IT→CysMeTANDEM:I[mC]I[mC] | A[mC]IT→I[mC]I[mC] | |
| ΔGtot | 50.5 ± 0.8 | 47.2 ± 0.1 |
| ΔGele | 47.0 ± 0.7 | 43.9 ± 0.4 |
| ΔGvdW | 0.5 ± 0.1 | 0.5 ± 0.3 |
| ΔGpmf | 3.0 ± 0.1 | 2.9 ± 0.1 |
| (C) | ΔG(4)cycle3 | ΔG(3)cycle3 |
| CysMeTANDEM:I[mC]I[mC]→CysMeTANDEM:ICIC | I[mC]I[mC]→ICIC | |
| ΔGtot | 348.3 ± 0.9 | 349.0 ± 0.1 |
| ΔGele | 340.3 ± 0.4 | 340.3 ± 0.0 |
| ΔGvdW | 1.3 ± 0.6 | 2.1 ± 0.1 |
| ΔGpmf | 6.7 ± 0.0 | 6.5 ± 0.0 |