NAD+
Conformational energy calculations for dinucleotide molecules: A study of the nucleotide coenzyme nicotinamide adenine dinucleotide (NAD + )
Janet M. Thornton, Peter M. Bayley · 1977
Source abstract
Abstract A study of the conformational states of the dinucleotide coenzyme NAD + has been made using semiempirical energy calculations. Taking low‐energy mononucleotide structures as starting conformations, energy minimizations have been performed. The lowest energy states are stacked structures, with interactions between the adenine and nicotinamide rings. Some structures show stabilization gained from electrostatic attractions between the positively charged nicotinamide and negatively charged phosphate oxygens. These predictions correlate well with the available experimental data.