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

Amino Acids. 2010 Jan;38(1):319-27. doi: 10.1007/s00726-009-0253-8. Epub 2009 Feb 19.


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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Guanine / analogs & derivatives*
  • Guanine / chemistry
  • Models, Molecular
  • Quantum Theory*
  • Tyrosine / analogs & derivatives*
  • Tyrosine / chemistry
  • Vibration


  • 8-nitroguanine
  • 3-nitrotyrosine
  • Tyrosine
  • Guanine