Article ID Journal Published Year Pages File Type
8291208 Archives of Biochemistry and Biophysics 2012 10 Pages PDF
Abstract
► We model the catalase reaction by ab initio QM/MM metadynamics. ► Reduction of Compound I can follow two distinct pathways. ► The reaction proceeds by two one-electron transfers. ► Electron transfer to Compound I facilitates protonation of the oxoferryl group.
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Related Topics
Life Sciences Biochemistry, Genetics and Molecular Biology Biochemistry
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The reaction mechanisms of heme catalases: An atomistic view by ab initio molecular dynamics
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