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• W2128064009 endingPage "19292" @default.
• W2128064009 startingPage "19284" @default.
• W2128064009 abstract "Gold nanoparticles have been widely used as nanocarriers in gene delivery. However, the binding mechanism between gold nanoparticles and DNA bases remains a puzzle. We performed density functional theory calculations with and without dispersion correction on AuN (N = 13, 55, or 147) nanoparticles in high-symmetry cuboctahedral structures to understand the mechanism of their binding with guanine at the under-coordinated sites. Our study verified that: (i) negative charges transfer from the inner area to the surface of a nanoparticle as a result of the surface quantum trapping effect; and (ii) the valence states shift up toward the Fermi level, and thereby participate more actively in the binding to guanine. These effects are more prominent in a smaller nanoparticle, which has a larger surface-to-volume ratio. Additional fragment orbital analysis revealed that: (i) electron donation from the lone-pair orbital of N to the unoccupied orbital of the Au cluster occurs in all complexes; (ii) π back-donation occurs from the polarized Au dyz orbital to the N py-π* orbital when there is no Au⋯H–N hydrogen bond, and, (iii) depending on the configuration, Au⋯H–N hydrogen bonding can also exist, to which the Au occupied orbital and the H–N unoccupied orbital contribute." @default.
• W2128064009 created "2016-06-24" @default.
• W2128064009 creator A5023909501 @default.
• W2128064009 creator A5048588199 @default.
• W2128064009 creator A5083679415 @default.
• W2128064009 date "2013-10-11" @default.
• W2128064009 modified "2023-10-18" @default.
• W2128064009 title "Guanine binding to gold nanoparticles through nonbonding interactions" @default.
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• W2128064009 doi "https://doi.org/10.1039/c3cp52149d" @default.
• W2128064009 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24113363" @default.
• W2128064009 hasPublicationYear "2013" @default.
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