AMINO ACIDS, vol.38, no.1, pp.319-327, 2010 (SCI-Expanded)
Article / Article
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Nitrotyrosine, 8-Nitroguanine, Semiempirical calculations, Ab initio calculations, Density functional calculations, PROTEIN-TYROSINE NITRATION, PEROXYNITRITE IN-VITRO, NITRIC-OXIDE, DNA-DAMAGE, GUANINE, BIOCHEMISTRY, MECHANISMS, 3-NITROTYROSINE, CARCINOGENESIS, INFLAMMATION
Middle East Technical University Affiliated:
The structural, vibrational and electronic properties of nitrotyrosine and 8-nitroguanine have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and density functional theory calculations. The geometry of the nitrotyrosine and 8-nitroguanine molecules have been optimized, the vibrational dynamics and the electronic properties calculated in their ground states in the gas phase.