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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

Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24650

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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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