2009
DOI: 10.1021/jp808622y
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DFT Investigation of the Interaction of Gold Nanoclusters with Nucleic Acid Base Guanine and the Watson−Crick Guanine-Cytosine Base Pair

Abstract: The interaction of gold nanoclusters (Au n , n ) 2, 4, 6, 8, 10, 12) with nucleic acid purine base guanine (G) and the Watson-Crick guanine-cytosine (GC) base pair through the major groove site (N7 site of guanine) of DNA was investigated theoretically. Geometries of complexes were optimized at the density functional theory (DFT) level employing the hybrid B3LYP functional. The 6-31G(d) basis set was used for all atoms except gold, for which the LANL2DZ effective core potential (ECP) was used. Natural populati… Show more

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Cited by 57 publications
(50 citation statements)
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References 42 publications
(100 reference statements)
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“…The introduction of biological macromolecules (protein, DNA) can make the synthetic method of AuNCs greener and more biocompatible, which renders them more possible for biological application. Some reports have been published to make the affinity of DNA base pair and AuNCs evident theoretically [73,74], which provide the foundation for the subsequent experiments to verify the feasibility of theories. Chen and coworkers have unveiled atomically monodispersed AuNCs with direction of DNA as etchant of gold nanoparticles and rods [75].…”
Section: "Atoms To Clusters" Routementioning
confidence: 99%
“…The introduction of biological macromolecules (protein, DNA) can make the synthetic method of AuNCs greener and more biocompatible, which renders them more possible for biological application. Some reports have been published to make the affinity of DNA base pair and AuNCs evident theoretically [73,74], which provide the foundation for the subsequent experiments to verify the feasibility of theories. Chen and coworkers have unveiled atomically monodispersed AuNCs with direction of DNA as etchant of gold nanoparticles and rods [75].…”
Section: "Atoms To Clusters" Routementioning
confidence: 99%
“…Gold (Au) and silver (Ag) ions tend to have affinities for guanine (G) and cytosine (C) nucleotide bases of DNA and weaker interactions with adenine (A) and thymine (T) bases [51,[70][71][72][73]. Nucleotide bases of DNA interact with Ag and Au through Lewis acid-base coordination chemistry [72].…”
Section: Dna-mediated Metal Nanoclustersmentioning
confidence: 99%
“…At the opposite end of the spectrum, the dimensions of the system can often be equally well reduced by considering isolated elements independent from the larger problem itself. In this case, the QM properties of nanoscale objects are often the only phenomena of importance from a modeling perspective 15, 66. This is particularly true when it comes to characterizing nanoscale objects in terms of their inherent physical and chemical properties.…”
Section: The Dimensions Of the Problemmentioning
confidence: 99%