Thiol redox biochemistry: Insights from computer simulations
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...
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2014
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_18672450_v6_n1_p27_Zeida http://hdl.handle.net/20.500.12110/paper_18672450_v6_n1_p27_Zeida |
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paper:paper_18672450_v6_n1_p27_Zeida2023-06-08T16:29:51Z Thiol redox biochemistry: Insights from computer simulations Computer simulations Oxidation Redox homeostasis Thiols chloramine derivative cysteine hydroperoxide derivative hypochlorite peroxiredoxin peroxynitrite protein reactive oxygen metabolite s nitrosothiol sulfenamide derivative thiol chemical reaction density functional theory disulfide bond molecular dynamics molecular mechanics nuclear magnetic resonance imaging oxidation oxidation reduction reaction pKa priority journal quantum mechanics reduction review simulation thermodynamics thiol redox chemical reaction thiolation reaction transnitrosation 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. © 2014 International Union for Pure and Applied Biophysics (IUPAB) and Springer-Verlag Berlin Heidelberg. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_18672450_v6_n1_p27_Zeida http://hdl.handle.net/20.500.12110/paper_18672450_v6_n1_p27_Zeida |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Computer simulations Oxidation Redox homeostasis Thiols chloramine derivative cysteine hydroperoxide derivative hypochlorite peroxiredoxin peroxynitrite protein reactive oxygen metabolite s nitrosothiol sulfenamide derivative thiol chemical reaction density functional theory disulfide bond molecular dynamics molecular mechanics nuclear magnetic resonance imaging oxidation oxidation reduction reaction pKa priority journal quantum mechanics reduction review simulation thermodynamics thiol redox chemical reaction thiolation reaction transnitrosation |
| spellingShingle |
Computer simulations Oxidation Redox homeostasis Thiols chloramine derivative cysteine hydroperoxide derivative hypochlorite peroxiredoxin peroxynitrite protein reactive oxygen metabolite s nitrosothiol sulfenamide derivative thiol chemical reaction density functional theory disulfide bond molecular dynamics molecular mechanics nuclear magnetic resonance imaging oxidation oxidation reduction reaction pKa priority journal quantum mechanics reduction review simulation thermodynamics thiol redox chemical reaction thiolation reaction transnitrosation Thiol redox biochemistry: Insights from computer simulations |
| topic_facet |
Computer simulations Oxidation Redox homeostasis Thiols chloramine derivative cysteine hydroperoxide derivative hypochlorite peroxiredoxin peroxynitrite protein reactive oxygen metabolite s nitrosothiol sulfenamide derivative thiol chemical reaction density functional theory disulfide bond molecular dynamics molecular mechanics nuclear magnetic resonance imaging oxidation oxidation reduction reaction pKa priority journal quantum mechanics reduction review simulation thermodynamics thiol redox chemical reaction thiolation reaction transnitrosation |
| description |
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. © 2014 International Union for Pure and Applied Biophysics (IUPAB) and Springer-Verlag Berlin Heidelberg. |
| title |
Thiol redox biochemistry: Insights from computer simulations |
| title_short |
Thiol redox biochemistry: Insights from computer simulations |
| title_full |
Thiol redox biochemistry: Insights from computer simulations |
| title_fullStr |
Thiol redox biochemistry: Insights from computer simulations |
| title_full_unstemmed |
Thiol redox biochemistry: Insights from computer simulations |
| title_sort |
thiol redox biochemistry: insights from computer simulations |
| publishDate |
2014 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_18672450_v6_n1_p27_Zeida http://hdl.handle.net/20.500.12110/paper_18672450_v6_n1_p27_Zeida |
| _version_ |
1768545759886573568 |