Table 4. MD/MM-PB(GB)SA binding affinity estimates for NAM and isoNAM in SIRT3:Ac-CS2:NAD⁺ and Sir2Tm:Ac-p53:NAD⁺.

	SIRT3:Ac-CS2:NAD+:NAM		Sir2Tm:Ac-p53:NAD+:NAM		SIRT3:Ac-CS2:NAD+:isoNAM
	Average	Std. Dev.	Average	Std. Dev.	Average	Std. Dev.
ΔVDWAALS	−20.34	1.90	−19.94	1.87	−19.46	2.32
ΔEEL	−24.10	2.84	−18.48	2.95	−11.58	3.69
ΔEGB	27.51	1.64	20.57	1.69	18.10	2.02
ΔESURF	−2.89	0.08	−2.88	0.08	−2.75	0.16
ΔEPB	33.96	2.84	22.49	2.98	23.94	2.93
ΔENPOLAR	−14.47	0.25	−14.44	0.28	−13.49	0.59
ΔEDISPER	25.20	0.59	24.60	0.64	24.47	0.93
ΔG_gas	−44.44	2.59	−38.42	2.84	−31.04	3.67
ΔG_solv_igb2	24.62	1.63	17.69	1.67	15.35	2.01
ΔG_solv_pb	44.70	3.20	32.65	3.15	34.92	3.33
ΔG_igb2	−19.82	1.89	−20.74	2.05	−15.68	2.48
ΔG_pb	0.26	3.26	−5.78	3.51	3.89	4.18