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A β‐hairpin peptide (PDB ID 1UAO) was modeled to explore the backbone oxidation of a protein by an OH radical to abstract one α‐H atom with ab initio calculation at the B3LYB/6‐31G(d) without any constraint. Three glycine residues located at three different sites in 1UAO were used to examine the possible site specificity of this backbone oxidation. The pre‐ and post‐reactive complexes along with their...
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