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- W2071412773 abstract "New tetramer structures, based on 9-methylxanthine (Xa), 9-methylxanthine protonated at N7 (XaH+) and 9-methyluric acid (Ua), were investigated by high-level density functional calculations. We have found that homo- and heterotetrads (XaH+)4, (XaH+–Xa)2, (XaH+–Ua)2 carrying positive charges can be formed by low barrier hydrogen bonds. Systems with zero charge [(Xa)4, (Xa–Ua)2, (Ua)4] were also constructed, investigated and compared to the guanine tetrad [(G)4]. It was shown that the new tetramers can bind cations and anions without the necessity of stacking interactions. Application of the calculated systems in higher-ordered structures (e.g. quadruplexes) is promising with or without intercalating ions." @default.
- W2071412773 created "2016-06-24" @default.
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- W2071412773 date "2011-01-01" @default.
- W2071412773 modified "2023-10-18" @default.
- W2071412773 title "Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives" @default.
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- W2071412773 doi "https://doi.org/10.1039/c0nj00613k" @default.
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