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- W2327104370 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." @default.
- W2327104370 created "2016-06-24" @default.
- W2327104370 creator A5027556367 @default.
- W2327104370 creator A5030230442 @default.
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- W2327104370 date "2014-11-26" @default.
- W2327104370 modified "2023-09-23" @default.
- W2327104370 title "Theoretical Study of Silver-Ion-Mediated Base Pairs: The Case of C–Ag–C and C–Ag–A Systems" @default.
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- W2327104370 doi "https://doi.org/10.1021/jp5096739" @default.
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