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

doi:10.1016/S0022-2860(98)00756-X

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 journal › Article › peer-review

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 language	English (US)
Pages (from-to)	155-162
Number of pages	8
Journal	Journal of Molecular Structure
Volume	478
Issue number	1-3
DOIs	https://doi.org/10.1016/S0022-2860(98)00756-X
State	Published - 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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10.1016/S0022-2860(98)00756-X

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

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.",

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AU - Galetich, I.

AU - Kosevich, M.

AU - Shelkovsky, V.

AU - Stepanian, S. G.

AU - Blagoi, Yu P.

AU - Adamowicz, L.

PY - 1999/3/1

Y1 - 1999/3/1

N2 - 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.

AB - 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.

KW - 1-methyl-uracil-acrylamide

KW - Amino acid

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ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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