Table 3.

Calculation of binding free energy using MM/PBSA under neutral conditions.

Energy components (kcal mol−1)	INT-HAWashington	INT-HAFlorida
ΔEele	−1.04	0.19
ΔEvdw	−18.29	−19.42
ΔGPB	6.84	6.54
ΔGnp	−3.66	−3.33
Nonpolar	−21.95	−22.75
Polar	5.80	6.73
ΔGtotal	−16.15	−16.02