MD/MM-PB(GB)SA binding affinity estimates for NAD+ in SIRT3:Ac-CS2:NAD+and Sir2Tm:Ac-p53:NAD+ in catalytically productive (without NAM) binding mode.

VDWAALS: van der waals not including the 1–4 terms.EEL: electrostatic interactions not including the 1–4 terms.EGB: Polar contribution to solvation energy by GB method.ESURF: non-polar contribution to solvation energy using SASA (solvent accessible surface area) for GB.EPB: Polar contribution to solvation energy by PB method.ENPOLAR: non-polar contribution to solvation energy from repulsive solute-solvent interactions for PB.EDISPER: non-polar contribution to solvation energy from attractive solute-solvent interactions for PB.G_gas: Gas phase MM energy including all bonded and non-bonded terms.G_solv_igb2: Total solvation energy by GB method.G_solv_pb: Total solvation energy by PB method.ΔG_igb2: Difference in total energy including gas phase MM energy and solvation energy by GB method.ΔG_pb: Difference in total energy including gas phase MM energy and solvation energy by PB method.MD/MM-PB(GB)SA binding affinity estimates for NAD+ in SIRT3:Ac-CS2:NAD+and Sir2Tm:Ac-p53:NAD+ in catalytically productive (without NAM) binding mode.