Table 1.

Binding free energy components for the HIV-pr/TMC114 complex for double bound (2T) by using the MM-PBSA method calculated from 50 snapshots extracted from 11^th-20^th ns.^a

Componentb	WT-1T		V32I-2T		M46L-2T
	Mean	Stdc	Mean	Stdc	Mean	Stdc
ΔEele	−43.54	5.32	−73.50	5.95	−63.13	8.09
ΔEydw	−64.64	4.13	−88.25	3.99	−93.41	5.28
ΔEint	0.00	0.00	0.00	0.00	−3.14	1.63
ΔGnp	−6.93	0.10	−9.69	0.21	−10.41	0.36
ΔGpb	74.01	3.03	113.82	6.28	112.38	8.22
ΔGpol	30.46	3.73	40.32	4.49	51.24	5.54
ΔH	−41.11	3.93	−57.62	4.12	−55.71	5.49
-TΔS	26.44	7.53	46.37	8.47	44.93	8.86
ΔG	−14.67 −15.33d	8.49 6.11	−11.25	9.41	−10.78	10.42
Δ Gexp	−15.20e −13.20f		−11.6g		−11.3g

^aAll values are given in kcal/mol.

^bComponent: ΔE_ele, electrostatic energy in the gas phase; ΔE_vdw, van der Waals energy; ΔG_np, nonpolar solvation energy; ΔG_pb, polar solvation energy; ΔG_pol=ΔE_ele + ΔG_pb; TΔS, total entropy contribution; ΔH = ΔE_ele + ΔE_vdw + ΔG_pb+ ΔG_np; ΔG = ΔH – TΔS.

^cStandard error of mean values.

^dMeher and Wang 2012. [7]

^eKing et al. 2004.[48]

^fKovalevsky et al. 2006.[4]

^gKovalevsky et al. 2006.[27]