DNA base-gold interactions are studied theoretically at the DFT level using Au(3) and Au(4) clusters as simple catalytic models for Au particles. The bonding between DNA bases and gold clusters occurs via the anchoring of a Au atom to the N or O atoms of the bases. In the most stable planar base-Au(3) complexes, the Au-N or Au-O anchor bonds are reinforced by N-H...Au bonds. The mechanism of formation of these nonconventional H-bonds is discussed.
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Kryachko et al. (2005) studied this question.
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