Table 1. Calculated energy components, binding free energy (kcal/mol) of ORO binding to active site of α-HL.

Energy components (kcal/mol)	WT	T12A	I14A
ΔEele	−2.3±0.7	−3.1±0.8	−2.9±0.6
ΔEvdw	−25.0±1.2	−13.8±1.6	−16.8±1.4
ΔEMM	−27.3±3.1	−16.9±3.3	−24.1±2.2
ΔGele,sol	−4.1±0.2	−0.8±0.2	−2.3±0.8
ΔGnonpolar,sol	13.8±2.7	9.2±2.8	11.7±2.3
ΔGsol	16.9±2.7	8.1±2.7	9.6±2.2
ΔGele,sol+ΔEele	−6.4±1.3	−3.9±1.3	−5.2±0.9
ΔGnonpolar+ΔEvdw	−11.2±0.6	−4.6±0.7	−5.1±1.7
ΔGtotal	−17.6±1.6	−8.5±2.8	−10.3±1.4
−TΔS	5.1±1.3	4.7±1.1	5.1±2.4
ΔGbind	−12.5±1.9	−3.8±1.7	−5.2±1.5