Avtor/Urednik		Kržan, Mojca; Mavri, Janez
Naslov		Carcinogenicity of styrene oxide: calculation of chemical reactivity
Tip		članek
Vir		Croat Chem Acta
Vol. in št.		Letnik 82, št. 1
Leto izdaje		2009
Obseg		str. 317-22
Jezik		eng
Abstrakt		In this article the calculations of the activation free energy for a chemical reaction between styrene-7,8-oxide and DNA, in particular guanine at position N7, are reported. Calculations were performed by Hartree-Fock and DFT methods in conjunction with flexible basis sets. Effects of solvation were considered using the Langevin dipoles method. The calculated activation free energies are in good agreement with the experimental value of 26.52 kcal mol-1.
Deskriptorji		CARCINOGENS STYRENES GUANINE COMPUTER SIMULATION DNA