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Conformational energy calculations for dinucleotide molecules: A study of the nucleotide coenzyme nicotinamide adenine dinucleotide (NAD+)

✍ Scribed by Janet M. Thornton; Peter M. Bayley

Publisher: Wiley (John Wiley & Sons)
Year: 1977
Tongue: English
Weight: 785 KB
Volume: 16
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.1977.360160911

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✦ Synopsis

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.

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Conformational energy calculations for dinucleotide molecules. A systematic study of dinucleotide conformation, with application to diadenosine pyrophosphate

✍ Janet M. Thornton; Peter M. Bayley 📂 Article 📅 1976 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 860 KB

## Abstract A systematic study of the conformational states of the dinucleotide diadenosine 5′,5′‐pyrophosphate (AppA), an analog of the coenzyme NAD^+^, has been made using semi‐empirical energy calculations. Taking low‐energy mononucleotide structures as starting conformations, energy minimizatio