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The mechanism of oxidative epoxidation catalyzed by HppE, which is the ultimate step in the biosynthesis of fosfomycin, was studied by using hybrid DFT quantum chemistry methods. An active site model used in the computations was based on the available crystal structure for the HppE‐FeII‐(S)‐HPP complex and it comprised first‐shell ligands of iron as well as second‐shell polar groups interacting with...
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