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Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine qu...

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Detalles Bibliográficos
Autores principales: Náray-Szabó, Gábor, Oláh, Julianna, Krámos, Balázs
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4030948/
https://www.ncbi.nlm.nih.gov/pubmed/24970187
http://dx.doi.org/10.3390/biom3030662
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author Náray-Szabó, Gábor
Oláh, Julianna
Krámos, Balázs
author_facet Náray-Szabó, Gábor
Oláh, Julianna
Krámos, Balázs
author_sort Náray-Szabó, Gábor
collection PubMed
description Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods.
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spelling pubmed-40309482014-06-24 Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions Náray-Szabó, Gábor Oláh, Julianna Krámos, Balázs Biomolecules Review Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods. MDPI 2013-09-23 /pmc/articles/PMC4030948/ /pubmed/24970187 http://dx.doi.org/10.3390/biom3030662 Text en © 2013 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Review
Náray-Szabó, Gábor
Oláh, Julianna
Krámos, Balázs
Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
title Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
title_full Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
title_fullStr Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
title_full_unstemmed Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
title_short Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
title_sort quantum mechanical modeling: a tool for the understanding of enzyme reactions
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4030948/
https://www.ncbi.nlm.nih.gov/pubmed/24970187
http://dx.doi.org/10.3390/biom3030662
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