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2014 ; 6
(1
): 27-46
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Thiol redox biochemistry: insights from computer simulations
#MMPMID28509962
Zeida A
; Guardia CM
; Lichtig P
; Perissinotti LL
; Defelipe LA
; Turjanski A
; Radi R
; Trujillo M
; Estrin DA
Biophys Rev
2014[Mar]; 6
(1
): 27-46
PMID28509962
show ga
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 valuable 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, such as investigations on (1) the protonation state of cysteine in
protein, (2) two-electron oxidation of thiols by hydroperoxides, chloramines, and
hypochlorous acid, (3) mechanistic and kinetics aspects of the de novo formation
of disulfide bonds and thiol-disulfide exchange, (4) formation of sulfenamides,
(5) formation of nitrosothiols and transnitrosation reactions, and (6)
one-electron oxidation pathways.