TABLE 2.

Binding free energy calculations of all three complexes. ∆Egas, molecular mechanics energy in the gas phase; ∆Eele, electrostatic energy; ∆Evdw, van der Waals potential energy; ∆Gsol, solvation free energy; ∆Gbind, binding energy.

Energy kcal/mol	14187087	3861164	6494266
∆Evdw	−32.27 ± 4.50	−21.46 ± 6.16	−27.72 ± 3.30
∆Eele	−49.33 ± 14.30	−16.88 ± 9.93	−37.01 ± 11.80
∆Egas	−81.60 ± 16.75	−38.35 ± 14.14	−64.74 ± 11.76
∆Gsol	48.27 ± 9.01	24.68 ± 9.14	43.76 ± 9.08
∆Gbind	−33.33 ± 9.97	−13.67 ± 6.38	−20.97 ± 4.18