title: Theoretical study of silver-ion-mediated base pairs: the case of C-Ag-C and C-Ag-A systems.
abstract: Silver-mediated base pairs applied to DNA represent a new biomacromolecular nanomaterial useful for generating nanodevices as ion sensors. Reported herein is a full quantum chemical study devoted to give further knowledge on the electronic and energetic properties of C-Ag-C and mixed C-Ag-A mismatched base pairs. The B3LYP functional in conjunction with the dispersion effects (D3) has been applied. Single-point calculations have been also performed by using the M06-L functional. The investigation of their behavior has been extended to the duplex DNA modeled by the (dC-Ag-dC)2 and (dC-Ag-dA)2 more complex systems. The solvent effect has been taken into account by the conductor-like screening model, COSMO. In the case of mixed C-Ag-A and (dC-Ag-dA)2 systems, both the Watson-Crick and Hoogsteen arrangements have been taken into account. Results show that for (dC-Ag-dA)2 systems, the binding energies are almost double that of the corresponding values of C-Ag-A ones.
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87036 Rende, Italy.
authors.forename: Mariagrazia
authors.initials: M
authors.lastname: Fortino
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87036 Rende, Italy.
authors.forename: Tiziana
authors.initials: T
authors.lastname: Marino
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87036 Rende, Italy.
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
mesh_terms: D000225:Adenine / Q000737:chemistry*; D020137:Base Pair Mismatch; D003596:Cytosine / Q000737:chemistry*; D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D012997:Solvents; D014867:Water; D012834:Silver; D003596:Cytosine; D000225:Adenine