How many conformers of the methyl dihydrogen phosphate molecule exist? Detailed quantum-mechanical investigation
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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References
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7. Hu Ch.-H., Brinck T. Theoretical Studies of the Hydrolysis of the Methyl Phosphate Anion // J. Phys. Chem. A. — 1999, Vol. 103. — P. 5379—5386.
8. Vijay D., Sastry G. N. Peculiar basis set dependence of the energetics of C2S2H2 isomers. In search of adequate and affordable basis set for routine calculations // Journal of Molecular Structure: THEOCHEM. — 2005, Vol. 732. — P. 71—78.
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15. Gessner R. V., Frederick C. A., Quigley G. J., Rich A., Wang A. H.-J.. The Molecular Structure oft he Left-handed Z-DNA Double Helix at 1.0-A Atomic Resolution //The Journal of Biological Chemistry. — 1989, Vol. 264, No. 14. — P. 7921—7935.
Cited
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
Section
Molecular biophysics
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