Table 1.
TYPE | ΔEvdwa | ΔEelec | ΔGpolar | ΔGnonpolar | ΔGbinding |
---|---|---|---|---|---|
Complex-WT | −43.01 ± 3.68 | −234.96 ± 22.12 | 132.62 ± 23.59 | −4.89 ± 0.40 | −150.25 ± 14.02 |
Complex-R38Q | −45.52 ± 4.90 | −215.22 ± 25.93 | 134.95 ± 29.95 | −5.28 ± 0.59 | −131.07 ± 14.78 |
Complex-T103A/K104A | −27.27 ± 6.51 | −182.70 ± 26.25 | 111.02 ± 26.77 | −3.40 ± 0.72 | −102.35 ± 15.38 |
ΔEvdw, ΔEelec, ΔGpolar, andΔGnonpolar are binding energy components of van der Waals, electrostatic, polar and nonpolar solvation energies, respectively. ΔGbinding is the total binding energy. The energies are in kilocalories per mole.