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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Autores principales:	Zeida, A., Guardia, C.M., Lichtig, P., Perissinotti, L.L., Defelipe, L.A., Turjanski, A., Radi, R., Trujillo, M., Estrin, D.A.
Formato:	JOUR
Materias:	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
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_18672450_v6_n1_p27_Zeida
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_18672450_v6_n1_p27_Zeida
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spelling	todo:paper_18672450_v6_n1_p27_Zeida2023-10-03T16:33:48Z Thiol redox biochemistry: Insights from computer simulations Zeida, A. Guardia, C.M. Lichtig, P. Perissinotti, L.L. Defelipe, L.A. Turjanski, A. Radi, R. Trujillo, M. Estrin, D.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
collection	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 Zeida, A. Guardia, C.M. Lichtig, P. Perissinotti, L.L. Defelipe, L.A. Turjanski, A. Radi, R. Trujillo, M. Estrin, D.A. 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.
format	JOUR
author	Zeida, A. Guardia, C.M. Lichtig, P. Perissinotti, L.L. Defelipe, L.A. Turjanski, A. Radi, R. Trujillo, M. Estrin, D.A.
author_facet	Zeida, A. Guardia, C.M. Lichtig, P. Perissinotti, L.L. Defelipe, L.A. Turjanski, A. Radi, R. Trujillo, M. Estrin, D.A.
author_sort	Zeida, A.
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
url	http://hdl.handle.net/20.500.12110/paper_18672450_v6_n1_p27_Zeida
work_keys_str_mv	AT zeidaa thiolredoxbiochemistryinsightsfromcomputersimulations AT guardiacm thiolredoxbiochemistryinsightsfromcomputersimulations AT lichtigp thiolredoxbiochemistryinsightsfromcomputersimulations AT perissinottill thiolredoxbiochemistryinsightsfromcomputersimulations AT defelipela thiolredoxbiochemistryinsightsfromcomputersimulations AT turjanskia thiolredoxbiochemistryinsightsfromcomputersimulations AT radir thiolredoxbiochemistryinsightsfromcomputersimulations AT trujillom thiolredoxbiochemistryinsightsfromcomputersimulations AT estrinda thiolredoxbiochemistryinsightsfromcomputersimulations
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Thiol redox biochemistry: Insights from computer simulations

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