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

Adenosine

Suzanne K. Lau, Gregory A. Chass, B. Penke, I. Csizmadia

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

nicotinamide
adenosines
adenines
Molecular orbitals
NAD
Adenosine
Conformations
fragments
Molecular Computers
molecular orbitals
examination
nuclei
rings

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "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.",
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T1 - An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part II

T2 - Adenosine

AU - Lau, Suzanne K.

AU - Chass, Gregory A.

AU - Penke, B.

AU - Csizmadia, I.

PY - 2003/12/29

Y1 - 2003/12/29

N2 - 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.

AB - 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.

KW - Ab initio

KW - Adenine

KW - Adenosine

KW - Coenzyme

KW - Nicotinamide adenine dinucleotide

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