Ab initio calculations on simple heterocycles and DNA base-pair triplets

G. Paragi, C. Van Alsenoy, B. Penke, Z. Timár

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Ab initio calculations (HF and B3LYP) were performed on the simplest triplex-forming heterocycles, namely 2-aminopyridine, 2-aminoquinoline, 2-aminopyrrole and 2-aminoindole. Computations show propeller and buckle conformations between purines and triplex-forming heterocycles. Isomorphicity, H-bonding energy and comparison of computational methods are also presented.

Original languageEnglish
Pages (from-to)123-129
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Aminoquinolines
Purines
Base Pairing
DNA
deoxyribonucleic acid
purines
propellers
Propellers
Computational methods
Conformations
alpha-aminopyridine
energy

Keywords

  • Density functional theory
  • DNA
  • Hartree-Fock
  • Heterocycles
  • Triplex

ASJC Scopus subject areas

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

Cite this

Ab initio calculations on simple heterocycles and DNA base-pair triplets. / Paragi, G.; Van Alsenoy, C.; Penke, B.; Timár, Z.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 123-129.

Research output: Contribution to journalArticle

Paragi, G. ; Van Alsenoy, C. ; Penke, B. ; Timár, Z. / Ab initio calculations on simple heterocycles and DNA base-pair triplets. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 666-667. pp. 123-129.
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