Guanine alkylation by ethylene oxide: calculation of chemical reactivity

The Journal of Physical Chemistry. a
Agata Kranjc, Janez Mavri

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.

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Citations

Feb 15, 2012·Journal of Molecular Modeling·Hedieh Torabifard, Alireza Fattahi
Jul 17, 2007·Chemical Research in Toxicology·Urban BrenJanez Mavri
Mar 30, 2011·Biochemistry and Molecular Biology Education : a Bimonthly Publication of the International Union of Biochemistry and Molecular Biology·Takita Felder Sumter, Patrick M Owens
Nov 29, 2011·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Katra KolšekMarija Sollner Dolenc
Aug 15, 2012·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Janez Mavri
Jan 25, 2020·International Journal of Molecular Sciences·Veronika Furlan, Urban Bren
Aug 30, 2008·Journal of Agricultural and Food Chemistry·Katja GalesaJanez Mavri
Feb 14, 2007·Journal of Chemical Information and Modeling·Tiziano TuccinardiMaurizio Botta
Dec 23, 2017·Chemical Research in Toxicology·Martin GladovicUrban Bren
Dec 5, 2019·Journal of Natural Products·Gregor HostnikUrban Bren
Dec 25, 2007·The Journal of Physical Chemistry. a·Urban BrenJanez Mavri

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