Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine


ERKOÇ Ş. , ERKOÇ F., SEPİCİ DİNÇEL A.

AMINO ACIDS, cilt.38, ss.319-327, 2010 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 38 Konu: 1
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s00726-009-0253-8
  • Dergi Adı: AMINO ACIDS
  • Sayfa Sayıları: ss.319-327

Özet

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.