Density functional theory studies of methylated uracil: geometries and energies Original Research Article

Density functional theory studies on the geometries and energies of the methylated derivatives of uracil yield two stable conformations, α and β, for each single-methylated uracil. They are different in the spatial orientation of the substituting methyl group and the molecular total energy. Analyzing the calculated structural parameters, we also found an elongation effect in the methylated uracil, which contributes to the increase of dipole moment and molecular size of molecules such as the methylated derivatives of nucleic acid bases.