Table 2.

Comparison of calculated with experimental Binding free energies of FDA approved HIV-PR inhibitors and some of the nano-material based HIV-PR inhibitors.

Name	WT		I50V		V82A		I84V
	Theory	Expt.	Theory	Expt.	Theory	Expt.	Theory	Expt.
SWCNT(3,3)	−70.85	-	−64.88	-	−56.65	-	−48.22	-
SWCNT(5,5)	−120.55(±29.26)r	-	-	-	-	-	-	-
Fullerene C60	−1.25p	8−11q
Darunavir	−15.33a	−15.20i	−10.88a	−11.90f		−12.20c		−11.66c
Amprenavir	−9.83 −20.02h −15.10	−13.20k	−12.6d	−11.4e			−14.0d	−12.3e
Saquinavir	−11.37	−14.24j
Indinavir	−11.29	−13.24l				0.79b
Nelfinavir	−11.18	−12.34m
Lopinavir	−12.69	−14.30o
Ritonavir	−11.51	−14.84n
Tipranavir	−11.49	−14.60o
Atazanavir	−27.77g	−14.30o			−18.52g

All values are given in kcal/mol.

^aMeher et al. [39];

^bMahalingam et al. [42];

^cTie et al. [40];

^dKar & Knecht [43];

^eShen et al. [44];

^fKovalevsky et al. [22];

^gAlcaro et al.[45];

^hRef[46];

^IRef.[47];

^jRef.[48];

^kRef.[49];

^lRef. [50];

^mRef. [51];

ⁿRef. [52];

^oRef. [53];

^pRef. [20];

^qRef. [3];

^rRef. [19]