Article ID Journal Published Year Pages File Type
5394407 Computational and Theoretical Chemistry 2013 7 Pages PDF
Abstract
► 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.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems
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