Department of Physics, Middle East Technical University, 06531, Ankara, Turkey.
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.
采用分子力学（MM+力场）、半经验自洽场分子轨道（PM3）和密度泛函理论计算方法，对硝基酪氨酸和 8-硝基鸟嘌呤的结构、振动和电子性质进行了理论研究。优化了硝基酪氨酸和 8-硝基鸟嘌呤分子的几何构型，计算了它们在气相中的基态下的振动动力学和电子性质。
