An ab initio study on mismatched base pair formation energy between guanine and uracil

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  • ab initio study on mismatched base pair formation energy between guanine and uracil

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Basis set effect in evaluation of base pair formation energy of non-Watson-Crick type mismatched base pair between guanine (G) and uracil (U) was studied from 6-31G* to 6-311++G** basis set on the Hartree-Fock and the second-order Møller-Plesset level of theory. The calculated values of the tautomerism energies and mismatched base pair formation energies significantly fluctuated depending on the basis set used. However, we can tentatively conclude that, the mismatched base pair between the enol tautomer of guanine (G') and U is likely to be more stable than the mismatched base pair between G and the enol tautomer of uracil (U').

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