Table 2. Calculated Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) binding free energy of the systems.
| System | ∆ TOTAL | VDWAALS | EEL | EGB | ∆G gas | ∆G solv |
|---|---|---|---|---|---|---|
| 5RE4 | -33.49±7.32 | -44.09±6.48 | -33.36±16.91 | 50.02±9.38 | -77.45±14.88 | 43.96±9.18 |
| A191V | -40.71±6.07 | -47.19±4.43 | -43.39±10.75 | 55.74±7.21 | -90.58±12.04 | 49.88±7.03 |
| G11A | -41.17±4.48 | -46.51±3.29 | -42.57±10.84 | 53.40±7.96 | -89.08±10.55 | 47.91±7.78 |
| N142S | -36.65±3.82 | -54.18±3.16 | -26.84±6.44 | 51.02±5.15 | -81.02±6.77 | 44.37±5.10 |
| R60C | -45.09±7.29 | -48.90±5.88 | -49.45±12.23 | 59.24±7.93 | -98.35±13.21 | 53.26±7.10 |
| R298A | -24.11±8.41 | -36.30±8.91 | -21.09±12.85 | 37.81±12.91 | -57.39±19.44 | 33.28±11.74 |
| S139A | -25.84±2.95 | -45.56±2.63 | -18.41±7.38 | 43.84±5.14 | -63.97±6.74 | 38.13±5.11 |
| T190I | -35.87±5.80 | -48.17±5.82 | -30.99±8.97 | 49.32±5.99 | -79.15±9.71 | 43.29±5.81 |
| Y54C | -34.53±5.62 | -28.04±5.52 | -66.78±10.26 | 65.39±6.59 | -94.82±10.55 | 60.29±6.36 |
VDWAALS = Van Der Waals energy; EEL = Electrostatic energy; EGB = Electrostatic contribution free energy calculated by Generalized Born; ∆G gas = estimated binding free energy phase gas; ∆G solv = estimates binding free energy solvent; ∆ TOTAL = Estimated binding free energy. Values of energy in kcal/mol.