title: Computational evaluation of the specific interaction between cation and mismatch base pair.
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.
authors.affiliation: Fujitsu Limited, 1-9-3 Nakase, Chiba 261-8588, Japan.
authors.forename: Hajime
authors.initials: H
authors.lastname: Sugiyama
authors.forename: Nobue
authors.initials: N
authors.lastname: Adachi
authors.forename: Susumu
authors.initials: S
authors.lastname: Kawauchi
authors.forename: Tetsuo
authors.initials: T
authors.lastname: Kozasa
authors.forename: Takuma
authors.initials: T
authors.lastname: Katayama
authors.forename: Hidetaka
authors.initials: H
authors.lastname: Torigoe
authors.forename: Akira
authors.initials: A
authors.lastname: Ono
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Tamura
mesh_terms: D020137:Base Pair Mismatch; D002412:Cations / Q000737:chemistry; D019295:Computational Biology; D003596:Cytosine / Q000737:chemistry*; D008628:Mercury / Q000737:chemistry*; D008958:Models, Molecular; D012834:Silver / Q000737:chemistry*; D013941:Thymine / Q000737:chemistry*
chemical_list: D002412:Cations; D012834:Silver; D003596:Cytosine; D008628:Mercury; D013941:Thymine