Table 3. Free energy of coupling for ligand-solvent and ligand-receptor system obtained from MBAR method. Total ΔGbind.
| Ref surface | A30T surface | Ref mlddle | A30T middle | Ref middle_wat | A30T middle_wat | Ref deep | A30T deep | |
| ΔGsolv_coul | -294.6±0.7 | |||||||
| ΔGsolv_vdw | 4.5±0.5 | |||||||
| ΔGsolv(wdv+coul) | -290.1±0.9 | |||||||
| ΔΔGDSF_solv | 0.6 | |||||||
| ΔΔGNET+ΔΔGUSV | 0.78 | |||||||
| ΔΔGRIP_solv | 0.13 | |||||||
| ΔGsolv_rest | -31.1 | -30.2 | -33.4 | -30.8 | -32.4 | -31.7 | -32.0 | -31.9 |
| ΔGprot_restr | -12.8±0.1 | -8.1±0.0 | -8.0±0.0 | -19.5±0.1 | -9.5 ±0.0 | -9.4 ± 0.0 | -33.2±0.1 | -11.4±0.1 |
| ΔGprot_coul | -301.3±0.5 | -314.0±0.3 | -175.8±0.6 | -195.8±0.7 | -259.5 ± 0.5 | -280.8 ± 0.7 | -232.8±0.7 | -246.5±0.8 |
| ΔGprot_vdw | -15.6±0.1 | -6.6±0.2 | -55.6±0.1 | -78.9±0.1 | -52.9 ± 0.2 | -34.4 ± 0.1 | -80.1±0.1 | -76.9±0.5 |
| ΔGprot(wdv+couk+restr) | -329.7±1.3 | -328.8±1.1 | -239.5±1.4 | -294.2±1.5 | -322.0±1.4 | -324.5 ± 1.9 | -346.0±1.6 | -334.9±1.6 |
| ΔΔGDSF | 18.4 | 18.5 | 18.6 | 18.6 | 18.5 | 18.3 | 18.5 | 18.4 |
| ΔΔGNET+ΔΔGUSV | 0.26 | |||||||
| ΔΔGRIP | -4.2 | -4.0 | -3.7 | -3.8 | -3.4 | -3.4 | -4.2 | -4.1 |
| ΔGbind | 4.5±1.6 | 4.8±1.4 | 97.7±1.7 | 40.4±1.7 | 14.4±1.7 | 11.0±2.1 | -10.9±1.8 | 0.1±1.8 |