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• W2014616636 abstract "The complexation energy of small cations (Li+, Na+, Be2+ and Mg2+), substituted for the proton forming the central Watson–Crick hydrogen bond in the guanine–cytosine (G–C) base pair, is calculated using the density functional theory. The one-electron oxidized G–C base pair and its parent system are investigated. In all cases the open-shell systems form strong complexes in vacuum with energies between −92.1 and −430.1 kcal mol−1. The complexation energy is dependent on the ionic radii and the atomic charge of the ions and follows the trend: Be2+>Mg2+>Li+>Na+. The ions are expected to dehydrate upon complexation with the nucleotides and when the hydration energy is accounted for then Be2+ still has an impressive complexations energy whereas Li+ and Na+ demonstrate low values (∼−2.5 kcal mol−1). The magnesium complex is calculated not to be thermochemically stable. Furthermore, the parent systems have higher complexation energies than their oxidized derivatives, which can be explained in terms of higher electron density on them compared to their neutral radicals, interacting with the small cations. The open-shell systems are planar but their parent counterparts are mostly non-planar. The ability of 7,8-dihydro-8-oxoguanine to form complexes closely resembles that of guanine." @default.
• W2014616636 created "2016-06-24" @default.
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• W2014616636 date "2003-09-01" @default.
• W2014616636 modified "2023-09-25" @default.
• W2014616636 title "The complexation energy of the one-electron oxidized guanine–cytosine base pair and its parent system with small cations. A DFT-study" @default.
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• W2014616636 doi "https://doi.org/10.1016/s0166-1280(03)00411-1" @default.
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