DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems

► Mitomycin C alkylation of DNA is well known and used to benchmark DFT predictions. ► The DFT method gave sound prediction on the bioreduction. ► The pH-dependence of the rate of aziridine ring opening was inferred. ► Short lifetime of the active species was predicted. ► The method could not predict the location of the adduct site on guanine.