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- W1969969278 abstract "Abstract The geometries and energies of various hydrogen bond nonclassical A:T and G:C base pairs are calculated using gaussian 98 program at B3LYP/6-31G* level. Atom in molecules analysis and natural bond orbital (NBO) analysis has been carried out on the optimized geometries. Charge distributions and bonding analysis have been investigated. The results show that the stabilization energy decreased when the amino group changed to hydroxyl, while it increased when carboxyl changed to fluorine. The frontier orbitals of all the complexes are compared with those of A:T and G:C native base pairs. The NBO analysis shows that the charge transfer between the two monomers of the base pair derivative is small and the charge tends to be delocalized when one electron is removed from the derivative." @default.
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- W1969969278 date "2004-05-01" @default.
- W1969969278 modified "2023-10-11" @default.
- W1969969278 title "Theoretical study of various H-bond nonclassical A:T and G:C pairs" @default.
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- W1969969278 doi "https://doi.org/10.1016/j.theochem.2004.02.023" @default.
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