Toward site specificity of oxidative damage in proteins: C-H and C-C bond dissociation energies and reduction potentials of the radicals of alanine, serine, and threonine residues-an ab initio study

摘要

High-level ab initio computations were used to characterize the parent species and ~αC radicals for alanine, serine, and threonine, both as free neutral amino acids (AH) and as residues in model peptides (PH) intended to mimic the midchain environment in proteins.