INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Thiol redox biochemistry: insights from computer simulations
Autor/es:
ZEIDA, A.; GUARDIA, C.M.A.; LICHTIG, P.; PERISSINOTTI, L.L.; DEFELIPE, L.; TURJANSKI, A.; RADI, R.; TRUJILLO, M.; ESTRIN, D.A
Revista:
Biophysical Reviews
Editorial:
springer
Referencias:
Lugar: new york; Año: 2014 vol. 6 p. 27 - 27
ISSN:
1867-2450
Resumen:
Abstract Thiol redox chemical reactions play a key role in avariety of physiological processes, mainly due to the presenceof low-molecular-weight thiols and cysteine residues in pro-teins involved in catalysis and regulation. Specifically, thesubtle sensitivity of thiol reactivity to the environment makesthe use of simulation techniques extremely valuable forobtaining microscopic insights. In this work we review theapplication of classical and quantum?mechanical atomisticsimulation tools to the investigation of selected relevant issuesin thiol redox biochemistry, such as investigations on (1) theprotonation state of cysteine in protein, (2) two-electron oxi-dation of thiols by hydroperoxides, chloramines, andhypochlorous acid, (3) mechanistic and kinetics aspects ofthe de novo formation of disulfide bonds and thiol−disulfideexchange, (4) formation of sulfenamides, (5) formation ofnitrosothiols and transnitrosation reactions, and (6) one-electron oxidation pathways.