Table 3.

Calculated free energies of binding (ΔG_bind calcd), fold resistance (ΔΔG_FR calcd), and component breakdown from simulations of T20 with HIVgp41.

mutation	ΔGbind calcda	ΔEvdw	ΔEcoul	ΔGpolar	ΔGnonpolar	ΔGelec	#H-bondb
	A = B+C+D+E	B	C	D	E	F = C+D	G
WT	−120.83 ± 0.56	−138.84 ± 0.65	−718.87 ± 2.43	754.68 ± 2.32	−17.80 ± 0.06	35.81	6.85
L33Q	−106.75 ± 0.65	−129.23 ± 0.80	−705.12 ± 2.66	744.26 ± 2.43	−16.66 ± 0.08	39.14	6.59
L33S	−118.79 ± 0.67	−142.58 ± 0.59	−732.76 ± 3.54	774.28 ± 3.30	−17.74 ± 0.05	41.53	6.65
G36V	−110.23 ± 0.76	−134.76 ± 0.73	−716.63 ± 4.79	758.19 ± 4.55	−17.02 ± 0.07	41.56	6.28
I37K	−111.31 ± 0.80	−124.99 ± 0.67	−1015.91 ± 2.66	1046.58 ± 2.59	−16.99 ± 0.05	30.67	7.33
V38E	−108.51 ± 0.56	−137.78 ± 0.59	−419.85 ± 2.25	466.52 ± 2.10	−17.40 ± 0.06	46.68	6.36
Q40H	−112.74 ± 0.68	−132.49 ± 0.50	−735.65 ± 2.98	772.88 ± 2.91	−17.49 ± 0.05	37.23	5.68
Q40K	−103.63 ± 0.79	−118.66 ± 0.94	−1023.13 ± 3.11	1054.92 ± 2.93	−16.77 ± 0.09	31.80	4.97
differencec	ΔΔGFR
	calcd	exptld	ΔΔEvdw	ΔΔEcoul	ΔΔGpolar	ΔΔGnonpolar	ΔΔGelec	ΔH-bond
L33Q-WT	14.08	4.05	9.61	13.75	−10.42	1.14	3.33	−0.26
L33S-WT	2.04	2.62	−3.74	−13.89	19.60	0.06	5.72	−0.20
G36V-WT	10.60	2.26	4.08	2.24	3.51	0.78	5.75	−0.57
I37K-WT	9.52	3.17	13.85	−297.04	291.90	0.81	−5.14	+0.48
V38E-WT	12.32	3.92	1.06	299.02	−288.16	0.40	10.87	−0.49
Q40H-WT	8.09	1.95	6.35	−16.78	18.20	0.30	1.42	−1.17
Q40K-WT	17.20	4.23	20.18	−304.26	300.24	1.04	−4.01	−1.88

^aAll energies in kcal/mol ± block averaged standard errors of the mean (block size = 250 ps, N = 40 evenly spaced blocks).

^bAverage number of interactions.

^cDifference values (ΔΔ) represent mutant–wildtype.

^dExperimental average values from Table 1.