π-Electronic Contribution to the Conformation of DNA

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  • パイ-electronic contribution to the conformation of DNA

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The contribution from π-electrons in base pairs to the conformation of DNA molecule is studied. As model substances, homo-oligomers of stacked purine and pyrimidine base pairs are considered. By the perturbation method in the LCAO MO scheme assuming the zero-differential overlap between monomers, the intermonomer interaction energy is calculated as a function of the helical angle θ between monomers and the monomer-to-monomer distance p along the helix axis. The effect of the overlap is taken into account by the short range repulsion term estimated by a semiempirical formula. The minimum in the interaction energy occurs at p=3.7Å and θ=80° for the pentamer of guanine-cytosine pairs, and at p=3.4Å and θ=58.5° for that of adenine-uracil. It is discussed why calculated θ-value differs from the experimental one 36°.

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