Table 1 Free energy (kcal/mol) decomposition of the system.
System | VDWAALS | EEL | EPB | GGAS | GSOLV | TOTAL |
|---|---|---|---|---|---|---|
Sorafenib-HMGR | −33.36 | −9.08 | 24.18 | −42.43 | 20.66 | −21.77 |
Sulfaphenazole-HTR2C | −40.46 | −25.19 | 47.61 | −65.65 | 43.85 | −21.8 |
Prasterone-RXRA | −40.58 | −4.79 | 28.13 | −45.37 | 24.46 | −20.91 |
Promega-MTP | −54.42 | −12.94 | 29.03 | −67.37 | 23.75 | −43.61 |
Argatroban-FX | −43.33 | −104.81 | 126.13 | −148.14 | 121.22 | −26.92 |
