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• W2898839098 abstract "Abstract Feedback from electrostatic potential and local ionization potential maps provides evidence that in the gas phase electrostatic interactions cause the activation barriers of guanine methylation by methane diazonium ion at the N7 site to increase upon addition of sugar and phosphate moieties, from 24.6 kcal/mol with the 6–31 + G∗ basis set to 29.87 kcal/mol with the 6–311 + G (2df, 2p) basis set at the DFT/B3LYP-D3 level of theory. Aqueous activation barriers strongly depend on the interaction of guanine with discrete number of water molecules and, in implicit water, they lie between 4.37 for free guanine to 5.39 kcal/mol for syn-dGMP−" @default.
• W2898839098 created "2018-11-09" @default.
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• W2898839098 date "2019-01-01" @default.
• W2898839098 modified "2023-09-23" @default.
• W2898839098 title "A theoretical investigation of sugar and phosphate contributions to the activation barriers of guanine methylation by carcinogenic methane diazonium ion" @default.
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• W2898839098 doi "https://doi.org/10.1016/j.cplett.2018.10.063" @default.
• W2898839098 hasPublicationYear "2019" @default.
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