How many conformers of the methyl dihydrogen phosphate molecule exist? Detailed quantum-mechanical investigation

  • T. Yu. Nikolaienko Taras Shevchenko National University of Kyiv
  • L. A. Bulavin Institute of Molecular Biology and Genetics, NAS of Ukraine
  • D. M. Hovorun Institute of High Technologies of Taras Shevchenko National University of Kyiv
Keywords: conformational analysis, phosphate group, DNA, ab initio calculations, basis set

Abstract

With the calculus quantum-mechanics methods all possible stable conformations of methyl dihydrogen phosphate (MDP) molecule have been obtained and characterized. The molecule under investigation can serve as a physical model of the nucleic acids phosphate group. As many as four pairs of mirrorsymmetrical conformers are revealed with the relative gas-phase Gibbs energies lying between 0 and 1,3 kcal/mole. The basis set dependence of the electron energies obtained with the 2-nd order Moller-Plesset perturbation theory (MP2) method is analyzed and the stress is made on the importance of inclusion of the high angular momentum functions into the basis set. The geometries of five out of eight isolated MDP molecule conformers are found to be similar to the DNA phosphate group geometry in A, B or Z forms.

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Author Biographies

T. Yu. Nikolaienko, Taras Shevchenko National University of Kyiv

pr. Hlushkova 4, Kyiv 03022, Ukraine

L. A. Bulavin, Institute of Molecular Biology and Genetics, NAS of Ukraine

vul. Zabolotnoho 150, Kyiv 03143, Ukraine

D. M. Hovorun, Institute of High Technologies of Taras Shevchenko National University of Kyiv

pr. Hlushkova 2, Kyiv 03022, Ukraine

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How to Cite
Nikolaienko, T. Y., Bulavin, L. A., & Hovorun, D. M. (1). How many conformers of the methyl dihydrogen phosphate molecule exist? Detailed quantum-mechanical investigation. Biophysical Bulletin, 2(25). Retrieved from https://periodicals.karazin.ua/biophysvisnyk/article/view/2726