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Updated: Jun 25, 2026

Integration of Miniaturized Solid Phase Extraction and LC-MS/MS Detection of 3-Nitrotyrosine in Human Urine for Clinical Applications
Published on: July 14, 2017
Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine
Sakir Erkoç1, Figen Erkoç, Aylin Sepici-Dinçel
1Department of Physics, Middle East Technical University, 06531, Ankara, Turkey. erkoc@metu.edu.tr
Abstract:
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.
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