Table 1. Calculated binding parameters for the complexes of RAL with LTR32 and LTR34.
| Complex | Δ Eele | Δ EVDW | Δ EMM | Δ GPB | Δ GSASA | Δ H | TΔS | Δ G |
| LTR34-1 | 258.9±17.0 | −30.3±4.0 | 228.6±15.0 | −256.1±15.0 | −2.4±0.2 | −29.9±3.7 | −18.7 | −11.2±3.7 |
| LTR34-2 | 253.0±13.0 | −48.5±4.0 | 204.5±12.5 | −249.2±12.7 | −3.3±0.2 | −48.0±5.0 | −16.6 | −31.4±5.0 |
| LTR32-1 | 194.3±19.7 | −36.8±3.5 | 157.5±18.9 | −200.8±18.5 | −3.0±0.1 | −46.3±4.0 | −15.1 | −31.2±4.0 |
| LTR32-2 | 166.6±11.0 | −35.0±4.0 | 131.6±10.7 | −171.5±10.3 | −3.1±0.2 | −43.0±5.3 | −17.5 | −25.5±5.3 |
The free energy ΔGMMPBSA from two trajectories for each system (LTR34-1, 2 and LTR32-1, 2) and averaged over 500 frames from each trajectory. Energies and standard deviations are given in kcal/mol. Eele: Coulombic energy; Evdw: van der Waals energy; EMM: total molecular mechanics energy (Eele+Evdw); GPB: polar solvation free energy based on Poisson-Boltzmann; GSASA: Non-polar solvations free energy based on SASA; TΔS: the entropy contribution to the binding calculated by the QH; ΔG: the total free energy.