Great study.
I wonder if you have considered the oxidation of methionine to MethionineSO)?. Biochemist studies has been detected that O2 reacts with Met in proteins. They haven't proposed a mechanism yet. The structural details are not very abundant, because proteins they are very difficult to crystallize. Nothing prevents you from QM modelling MethionineO. DMSO has been located close to benzene and other aromatic compounds using QM methods. It will be important to see if MethionineSO approaches a Tyrosine, Phen or Tryptofane after oxydation. Bioogical studies always center on velocities, binding constant and mutations. Do you need references about DMSO-aromatic fragmants?
Article Mechanism and kinetics for the reaction of O(3P) with DMSO: ...
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