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• W1997192093 abstract "In this paper we report on calculations of the activation free energy for a chemical reaction between ethylene oxide and guanine. Ethylene oxide is biologically relevant per se and is also a model compound for numerous ultimate carcinogens. Calculations were performed on the medium-high ab initio, DFT, and semiempirical MO levels. Effects of solvation were considered using the Langevine dipole method and solvent reaction field method of Tomasi and co-workers. The calculated activation free energies are in reasonable agreement with the experimental value." @default.
• W1997192093 created "2016-06-24" @default.
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• W1997192093 date "2006-04-07" @default.
• W1997192093 modified "2023-10-02" @default.
• W1997192093 title "Guanine Alkylation by Ethylene Oxide: Calculation of Chemical Reactivity" @default.
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• W1997192093 doi "https://doi.org/10.1021/jp055092z" @default.
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