Table 3. MD/MM-PB(GB)SA binding affinity estimates for NAD⁺ in SIRT3:Ac-CS2:NAD⁺ and Sir2Tm:Ac-p53:NAD⁺ in catalytically unproductive (with NAM) binding modes.

	SIRT3:Ac-CS2:NAD+:NAM		Sir2Tm:Ac-p53:NAD+:NAM
	Average	Std. Dev.	Average	Std. Dev.
ΔVDWAALS	−72.94	4.35	−72.40	4.57
ΔEEL	52.57	13.53	−82.21	20.85
ΔEGB	−33.94	12.02	81.85	15.75
ΔESURF	−8.81	0.28	−9.03	0.33
ΔEPB	−27.80	12.52	96.05	18.91
ΔENPOLAR	−44.93	1.14	−47.08	1.44
ΔEDISPER	85.00	1.46	89.48	1.83
ΔG_gas	−20.37	13.27	−154.60	21.64
ΔG_solv_igb2	−42.76	12.10	72.82	15.62
ΔG_solv_pb	12.27	12.58	138.45	19.06
ΔG_igb2	−63.12	4.37	−81.78	8.01
ΔG_pb	−8.10	5.71	−16.15	8.35