Amr Ali Attia and Radu Silaghi-Dumitrescu A theoretical study on the reaction pathways of peroxynitrite formation and decay at nonheme iron centers International Journal of Quantum Chemistry 114
Peroxynitrite is an oxidant and nitrating agent, which, when formed in vivo, can damage a wide array of molecules in cells, including DNA and proteins. Nonheme superoxide scavenging enzymes can catalyze the decomposition of peroxynitrite adducts. Density functional theory shines a light on the structural and electronic properties of peroxynitrite at models of nonheme iron centers and on possible reaction pathways for its decay reaction.
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