Oxygen radical-mediated oxidation reactions of an alanine peptide motif - density functional theory and transition state theory study

@inproceedings{Chen2012OxygenRO,
  title={Oxygen radical-mediated oxidation reactions of an alanine peptide motif - density functional theory and transition state theory study},
  author={Hsing-Yu Chen and Soonmin Jang and Tzyy-rong Jinn and Jia-Yaw Chang and Hsiu-Feng Lu and Feng-Yin Li},
  booktitle={Chemistry Central journal},
  year={2012}
}
BACKGROUND Oxygen-base (O-base) oxidation in protein backbone is important in the protein backbone fragmentation due to the attack from reactive oxygen species (ROS). In this study, an alanine peptide was used model system to investigate this O-base oxidation by employing density functional theory (DFT) calculations combining with continuum solvent model. Detailed reaction steps were analyzed along with their reaction rate constants. RESULTS Most of the O-base oxidation reactions for this… CONTINUE READING