An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part II: Adenosine

Suzanne K. Lau, Gregory A. Chass, Botond Penke, Imre G. Csizmadia

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2 Citations (Scopus)


Ab initio molecular orbital computations were carried out on selected fragments of nicotinamide adenine dinucleotide (NAD+) at the RHF/3-21G level of theory. The definitions of the relative spatial orientation of all constituent atomic nuclei have been formulated in such a modular fashion so as to allow for portions of the whole to be studied independently. Key points of examination included the rotation of adjacent moieties and ring puckering. This work focuses on the possible conformations of the adenosine moiety. It is anticipated that the structural results from the truncated and modified fragments will closely resemble those of NAD as a whole.

Original languageEnglish
Pages (from-to)431-437
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Publication statusPublished - Dec 29 2003



  • Ab initio
  • Adenine
  • Adenosine
  • Coenzyme
  • Nicotinamide adenine dinucleotide

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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