Abstract
Post-translational mechanisms of protein oxidation as a result of reactive oxygen species (ROS) can occur under physiological conditions to yield selective side-chain and backbone modifications including abstractions, donations, additions, substitutions, and fragmentation. In order to characterize the selectivity of radical-mediated fragmentation, quantum mechanical investigations using ab initio and density functional methods were employed to evaluate site, conformation, and pathway trends of small trialanine peptides resembling a β-strand and a β-turn. Comparisons of reaction enthalpies show that the diamide pathway is more energetically favorable than the α-amidation pathway and that both pathways are site and conformationally selective. These findings readily contribute to the understanding of oxidative stress in biochemical processes. (Figure Presented).
Original language | English (US) |
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Pages (from-to) | 11399-11404 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry A |
Volume | 118 |
Issue number | 48 |
DOIs | |
State | Published - Dec 4 2014 |
Externally published | Yes |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry