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- W2088423054 abstract "Abstract The conformational flexibility of pyrimidine rings in adenine (A)–thymine (T) and guanine (G)–cytosine (C) Watson–Crick base pairs was investigated at the ab initio Hartree–Fock (HF) level using 6-31G** basis set. Transition of these rings from the planar equilibrium conformation to a distorted sofa conformation with torsion angles of 20° results in a marginal energy increase of approximately 1.3 kcal/mol for the A–T pair and 3.5 kcal/mol for the G–C pair. In the GC pair, the simultaneous deformation of both pyrimidine rings was applied. Comparison of ring deformation energies calculated at the HF, with correlated levels indicates significant overestimation (up to 30%) of ring rigidity by the HF approximation. Reasonable correlations were found between the out-of-plane ring vibrational frequencies and the ring deformation energies. Formation of Watson–Crick base pairs is manifested in prolongation of the N–H bonds within the bases which results in significant reduction of the N–H stretching frequencies. On the basis of the calculated increase in the C–H stretching frequency of adenine, the existence of a third hydrogen bond of the C–H⋯O type in the A–T pair is ruled out." @default.
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- W2088423054 date "1999-03-01" @default.
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- W2088423054 title "Intramolecular flexibility of DNA bases in adenine–thymine and guanine–cytosine Watson–Crick base pairs" @default.
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- W2088423054 doi "https://doi.org/10.1016/s0022-2860(98)00603-6" @default.
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