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

Date

2010-01-01

Author

Erkoç, Şakir
ERKOÇ, Figen
SEPİCİ DİNÇEL, AYLİN

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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.

Subject Keywords

Organic Chemistry, Clinical Biochemistry, Biochemistry

URI

https://hdl.handle.net/11511/57823

Journal

AMINO ACIDS

DOI

https://doi.org/10.1007/s00726-009-0253-8

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç, F. ERKOÇ, and A. SEPİCİ DİNÇEL, “Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine,” AMINO ACIDS, pp. 319–327, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57823.