Table 4.
MM-PBSA results for the analyzed Cdk5-CPD1/4 complexes. ΔPBSA is the sum of the van der Waals (VDW), electrostatic (ELE), as well as polar (EPB) and non-polar (ENPOLAR) solvation free energy. Data are expressed as kcal·mol−1.
| CPD1 | VDW | ELE | EPB | ENPOLAR | ΔPBSA |
|---|---|---|---|---|---|
| CL1 | −47.2 | −32.4 | 48.0 | −4.3 | −35.9 |
| CL2 | −47.0 | −40.2 | 58.3 | −4.2 | −33.1 |
| CL6 | −46.8 | −23.6 | 48.6 | −4.3 | −26.0 |
| CL4 | −44.6 | −23.6 | 49.2 | −4.2 | −23.2 |
| CPD4 | VDW | ELE | EPB | ENPOLAR | ΔPBSA |
| CL7 | −45.6 | −24.8 | 40.2 | −4.2 | −34.4 |
| CL1 | −44.7 | −24.1 | 43.8 | −4.4 | −29.4 |
| CL2 | −44.9 | −23.2 | 48.2 | −4.3 | −24.3 |
| CL9 | −37.2 | −22.6 | 44.4 | −4.1 | −19.5 |