Table 1. The component and standard errors of binding energy (in kcal mol⁻¹) between (a) CNT and subtilisin, (b) substrate and subtilisin in water, acetonitrile and heptane media.

Contribution	(a) CNT-subtilisin			(b) Substrate-subtilisin
	CNT-wat	CNT-acn	CNT- hep	CNT-wat	Free-wat	CNT-acn	Free-acn	CNT-hep	Free-hep
ΔEelea	0.0 ± 0.0	0.0 ± 0.0	0.0 ± 0.0	−12.0 ± 1.1	−12.6 ± 0.9	−16.9 ± 1.2	−8.8 ± 0.6	−12.5 ± 1.2	−12.1 ± 1.9
ΔEvdwb	−87.2 ± 2.9	−67.2 ± 3.4	−33.2 ± 3.9	−26.2 ± 2.1	−21.4 ± 1.6	−18.0 ± 1.1	−13.5 ± 1.8	−25.1 ± 2.6	−10.2 ± 1.6
ΔEintc	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0	−0.0 ± 0.0
ΔEgasd	−87.2 ± 2.9	−67.2 ± 3.4	−33.2 ± 3.9	−38.2 ± 3.9	−34.0 ± 2.9	−34.9 ± 3.1	−22.3 ± 2.5	−37.2 ± 3.6	−22.3 ± 2.3
ΔGnpsolve	−7.6 ± 0.3	−5.9 ± 0.2	−2.7 ± 0.2	−21.6 ± 1.8	−20.9 ± 0.7	−17.3 ± 1.0	−14.8 ± 0.7	−22.7 ± 1.6	−13.1 ± 1.2
ΔGpsolvf	36.7 ± 1.7	26.9 ± 1.4	5.3 ± 0.6	22.8 ± 0.9	22.6 ± 1.1	20.3 ± 1.3	15.1 ± 0.7	8.2 ± 0.6	6.0 ± 0.7
ΔGsolvg	29.1 ± 1.6	20.9 ± 1.2	2.5 ± 0.4	1.2 ± 0.1	1.8 ± 0.2	7.0 ± 0.8	1.7±0.2	−14.5 ± 0.7	−7.2 ± 0.8
ΔGeleh	36.7 ± 1.7	26.8 ± 1.4	5.3 ± 0.6	10.7 ± 0.3	10.0 ± 0.5	7.5 ± 0.5	6.4 ± 0.3	−3.8 ± 0.3	−6.1 ± 0.2
ΔGbindingi	−58.1 ± 2.5	−46.3 ± 2.8	−30.7 ± 3.6	−37.0 ± 3.6	−32.3 ± 2.9	−31.9 ± 3.2	−26.0 ± 2.3	−51.7 ± 3.8	−29.5 ± 2.3

^aNon-bonded electrostatic energy as calculated by the MM force field.

^bNon-bonded van der walls contribution from MM force field.

^cInternal energy arising from bond, angle, and dihedral terms in the MM force field.

^dTotal gas phase energy.

^eNonpolar contribution to the solvation free energy.

^fPolar contribution to the solvation free energy calculated.

^gSolvation free energy;

^hTotal electrostatic energy contribution to the binding energy.

^IBinding energy ΔE_gas = ΔE_ele + ΔE_vdw + ΔE_int, ΔG_solv = ΔG_npsolv + ΔG_psolv ΔG_ele = ΔE_ele + ΔG_psolv, ΔG_binding = ΔE_gas + ΔG_solv.