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• W2012591379 abstract "The properties and modes of recognition of physiological DNAs associated with the four natural nucleobases might be extended, in principle, by the design of non-natural nucleobase derivatives. The goal is an expansion of the genetic alphabet, with the possible outcome of producing new DNAs with improved physical or biological properties. In this work, a new series of hetero-ring-expanded guanine analogs are proposed, and their relevant structural characteristics and electronic properties are determined by density functional theory. The stabilities of the decamer DNA duplexes (dn.dC)10 (where n represents the corresponding expanded guanine analog designed here) are also examined, using molecular dynamics. The simulations show that the designed motifs can form stable DNA-like structures. We determined the pairing energies for the Watson-Crick (WC) hydrogen-bonded dimers between the expanded G-analogs and the natural C, and found that the pairing energies are close to those of the natural GC pair. The calculated adiabatic ionization potentials (IPs) of the size-expanded guanine analogs and their base pairs, and the corresponding vertical ionization potentials, show that some are distinctly smaller than the corresponding natural versions. The HOMO-LUMO energy gaps for most of the size-expanded guanine analogs and their WC base pairs are considerably lower than those of the corresponding natural base and base pairs. Thus, the expanded G bases may be considered as DNA genetic motifs, and they may serve as building blocks for potential biological applications and the development of molecular electronic devices." @default.
• W2012591379 created "2016-06-24" @default.
• W2012591379 creator A5035388874 @default.
• W2012591379 creator A5039508486 @default.
• W2012591379 creator A5088883278 @default.
• W2012591379 date "2007-06-20" @default.
• W2012591379 modified "2023-10-16" @default.
• W2012591379 title "Rational Design of Hetero-ring-Expanded Guanine Analogs with Enhanced Properties for Modified DNA Building Blocks" @default.
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• W2012591379 doi "https://doi.org/10.1021/jp073592h" @default.
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