核酸碱基互变异构体的结构、稳定性及其物理化学性质

doi:10.3866/PKU.WHXB201308011

Abstract

Abstract:

Nucleobases in DNA and RNA are important building blocks of the genetic codes and are critical in transferring genetic information. In general, nucleobases have many tautomers; but in DNA and RNA molecules they are mainly presented in the most stable forms. Uncommon tautomers can cause mispairing of base pairs to form irregular structures of DNA and RNA that lead to spontaneous mutations during replication. Thus, systematic studies of nucleobase tautomers are very important in understanding the structures and the characteristics of DNA and RNA. This review summarizes the experimental and theoretical studies in the literature and our density functional calculations on all the nucleobase tautomers. The relative energies of nucleobase tautomers and the structures of their lowest-energy tautomers fromour calculations are in good agreement with the experimental values in the literature. In addition, we also summarize the information of electron affinities, ionization potentials, and proton affinities of nucleobases reported in the literature.

Key words: Nucleobase, Tautomer, Density functional calculation, Electron affinity, Ionization potential, Proton affinity

CAO Guo-Jin, ZHENG Wei-Jun. Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers[J]. Acta Phys. -Chim. Sin. 2013, 29(10), 2135-2147. doi: 10.3866/PKU.WHXB201308011

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Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers

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