Table 3.
MM-PBSA free energy decomposition for CD44—HA and Cathepsin K—CS complexes
| Complex/component | Free energy (kcal/mol) | |||||||
|---|---|---|---|---|---|---|---|---|
| ELE | VDW | GAS | PBSUR | PB | PBSOL | PBELE | PBTOT | |
| CD44—HA | 34.2 | −35.7 | −1.5 | −3.1 | −14.1 | −17.3 | 20.0 | −18.8 |
| Cathepsin K—CS | −1399.2 | −35.0 | 0.0 | −5.1 | 1398.9 | 1393.7 | −0.4 | −40.5 |
Energy components: ELE electrostatic, VDW van der Waals, GAS full energy in gas phase (ELE + VDW), PBSUR hydrophobic contribution to solvation, PB reaction field calculated by PB, PBSOL full solvation (PBSUR + PB), PBELE sum of electrostatic energy in vacuo and reaction field energy (PB + ELE), PBTOT total energy (PBSOL + GAS)