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• W1997433941 startingPage "15670" @default.
• W1997433941 abstract "We performed MP2 calculations to elucidate the structure and energetics of the Mg2+, Mn2+, and Co2+ hexahydrated aquaions, and the effect of the metal binding to the N7 atom of (i) a single guanine, (ii) a guanine involved in a Watson−Crick pair, and (iii) a guanine involved in a reverse Watson−Crick base pair. Our comparative analysis of the three aquaions indicates a clear inverse correlation between the radius of the cation and the binding energy, that indeed increases in the order Mn2+ < Co2+ < Mg2+. The trend in the binding energies of the pentahydrated cations to the N7 atom of the guanine is instead Mg2+ < Mn2+ < Co2+, suggesting a rather different bonding scheme that, for the two transition metals, involves back-donation from the aromatic ring of the guanine to their empty d orbitals. In the gas phase, the three hydrated metals significantly stabilize both G−C base pair geometries, Watson−Crick and reverse Watson−Crick, we investigated. Inclusion of a continuous solvent model, however, remarkably reduces this additional stabilization, which becomes almost negligible in the case of the Mg2+ cation coordinated to the guanine in the standard Watson−Crick geometry. Conversely, all three metal ions sensibly stabilize the reverse Watson−Crick geometry, also in water. Our results are supported by a screening of the structures available in the Protein Data Bank, which clearly indicates that the two transition metals we investigated have a tendency greater than Mg2+ to coordinate to the N7 atom of guanines, and that there is no clear correlation between the number of guanines in experimental structures with a metal bound to N7 atom and their involvement in Watson−Crick base pairs." @default.
• W1997433941 created "2016-06-24" @default.
• W1997433941 creator A5053222658 @default.
• W1997433941 creator A5071471999 @default.
• W1997433941 date "2009-11-04" @default.
• W1997433941 modified "2023-10-18" @default.
• W1997433941 title "Frequency and Effect of the Binding of Mg²⁺, Mn²⁺, and Co²⁺ Ions on the Guanine Base in Watson−Crick and Reverse Watson−Crick Base Pairs" @default.
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• W1997433941 doi "https://doi.org/10.1021/jp906847p" @default.
• W1997433941 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19921955" @default.
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