Structure and energy of nucleic acid base-amino acid complexes: 1. 1- methyl-uracil-acrylamide

I. Galetich, M. Kosevich, V. Shelkovsky, S. G. Stepanian, Yu P. Blagoi, L. Adamowicz

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

The temperature-dependent field ionization mass spectrometry method was applied to determine the interaction energy between 1-methyluracil and acrylamide, which mimics the side chains of the natural aminoacids Asparagine and Glutamine. The experimental enthalpy of formation of 1-methyluracil- acrylamide dimer derived from Vant-Hoff plots is - 40.6 ± 4.2 kJ mol-1. Two equilibrium geometry configurations of the 1-methyluracil-acrylamide dimer stabilized by intermolecular N-H···O H-bonds were found via quantum- chemical calculations at the DFT/B3LYP/6-31 + +G** and MP2/6-31 +G* levels of theory. The two methods yielded similar interaction energies for the two configurations, which are in good agreement with the experimental result.

Original languageEnglish (US)
Pages (from-to)155-162
Number of pages8
JournalJournal of Molecular Structure
Volume478
Issue number1-3
DOIs
StatePublished - Mar 1 1999

Keywords

  • 1-methyl-uracil-acrylamide
  • Amino acid

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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