CONICET | Buscador de Institutos y Recursos Humanos

Thiol redox chemical reactions play a key role in a variety of physiological processes, mainly due to the presence of low molecular weight thiols and cysteine residues in proteins involved in catalysis and regulation. Specifically, the subtle sensitivity of thiol reactivity to the environment makes the use of simulation techniques extremely useful for obtaining microscopic insights. In this work we review the application of classical and quantum-mechanical atomistic simulation tools to the investigation of selected relevant issues in thiol redox biochemistry: i) investigations concerning the protonation state of Cys in protein, ii) two-electron oxidation of thiols by hydroperoxides, chloramines and hypochlorous acid, iii) mechanistic and kinetics aspects of the de novo formation of disulfide bonds and thiol/disulfide exchange, iv) formation of sulfenamides, v) formation of nitrosothiols, and transnitrosation reactions, and vi) one-electron oxidation pathways.

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