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Computational evaluation of the specific interaction between cation and mismatch base pair.

Hajime Sugiyama·Nobue Adachi·Susumu Kawauchi·Tetsuo Kozasa·Takuma Katayama·Hidetaka Torigoe·Akira Ono·Yutaka Tamura
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Abstract

Ab initio calculations were carried out to characterize the structure and energetic of silver cation (Ag (I)) complex with cytosine (C:Ag:C) and mercury cation (Hg (II)) complex with thymine (T:Hg:T) systems. These metal-modified mismatch base pairs have been optimized using Hatree-Fock method without any symmetry constrains. Using above methods, the models of Ag (I) in a crosslink between O2 carbonyl oxygen of cytosine, O2(C):Ag:O2(C), and Hg (II) in a crosslink between N3 nitrogen atom of thymine, N3(T):Hg:N3(T) were obtained. Furthermore, the interaction energies of C:Ag:C and T:Hg:T models were estimated. The result showed that the coordination silver (I) cation with cytosine is more stable than hydrate state.

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Base Pair MismatchCationsComputational BiologyCytosineMercuryModels, MolecularSilverThymineJournal Article

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Hajime Sugiyama, Nobue Adachi, Susumu Kawauchi, Tetsuo Kozasa, Takuma Katayama, Hidetaka Torigoe, Akira Ono, Yutaka Tamura. 2005. Computational evaluation of the specific interaction between cation and mismatch base pair.. https://doi.org/10.1093/nass%2F49.1.215

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