How Flexible are DNA Constituents? The Quantum-Mechanical Study

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Автор(и) статті: 
T. Yu. Nikolaienko, L. A. Bulavin, D. M. Hovorun
Вихідні данні статті: 
Journal of Biomolecular Structure &Dynamics. – 2011. - V. 29, N 3, pp. 563-575
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Journal of Biomolecular Structure & Dynamics
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Relaxed force constants (RFCs) and vibrational root-mean-square deviations have been evaluated by the original calculation method for conformational parameters of the DNA structural units and their constituents: nucleic acid bases (uracile, thymine, cytosine, adenine and guanine) and their 'building blocks' (benzene, pyrimidine, imidazole and purine molecules), as well as the DNA backbone structural units: tetrahydrofuran, 1,2-dideoxyribose, methanol and orthophosphoric acid. It has been found that the RFCs for nomenclature torsions beta, gamma, epsilon; and sugar pseudorotation angle P in 1,2-dideoxyribose are sensible to the molecule conformation and their values are in the range of 1-25 kcal/(mole·rad²) obeying the inequality K(γ)> K(ε) > K(ρ) > K(β). The RFCs values for endocyclic torsions of nucleic acid bases six-member rings lie within 15-45 kcal/(mole·rad²) in pyrimidines and within 20-60 kcal/(mole·rad²) in purines. It is shown that the quantum zero-point motion effectively neglects the amino group non-planarity in cytosine, adenine and partially in guanine.
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Кафедра молекулярної біології, біотехнології та біофізики
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Дизайн: Інститут високих технологій
Ivan Ivanov