title: DFT investigation of the mismatched base pairs (T-Hg-T)3, (U-Hg-U)3, d(T-Hg-T)2, and d(U-Hg-U)2.
abstract: Mismatched T:T and U:U base pairs in DNA and RNA duplexes represent the preferred target for mercury(II) cations. In this work, the structural, energetic, and electronic properties of the metallo base pairs T-Hg-T and U-Hg-U were investigated using density functional theory. In order to evaluate the geometric and energetic effects on the stacking interaction, the systems (T-Hg-T)3 and (U-Hg-U)3 systems as well as the dinucleotide systems d(T-Hg-T)2 and d(U-Hg-U)2 were examined. Results show that the exchange-correlation functionals B3LYP-D3 and M06-L yield reasonable information on these systems that is in agreement with the available experimental data.
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87030, Arcavacata di Rende, CS, Italy, tmarino@unical.it.
authors.forename: Tiziana
authors.initials: T
authors.lastname: Marino
mesh_terms: D020137:Base Pair Mismatch; D020029:Base Pairing; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D004735:Energy Transfer; D008956:Models, Chemical; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D009941:Organomercury Compounds / Q000737:chemistry*; D013329:Structure-Activity Relationship; D014498:Uracil / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D009941:Organomercury Compounds; C547786:thymine-mercury(II)-thymine; D014498:Uracil