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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| Format: | Online |
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2013
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4030948/ |
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pubmed-40309482014-06-24 Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions Náray-Szabó, Gábor Oláh, Julianna Krámos, Balázs 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/). |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Náray-Szabó, Gábor Oláh, Julianna Krámos, Balázs |
| spellingShingle |
Náray-Szabó, Gábor Oláh, Julianna Krámos, Balázs Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions |
| author_facet |
Náray-Szabó, Gábor Oláh, Julianna Krámos, Balázs |
| author_sort |
Náray-Szabó, Gábor |
| title |
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_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_sort |
quantum mechanical modeling: a tool for the understanding of enzyme reactions |
| 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. |
| publisher |
MDPI |
| publishDate |
2013 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4030948/ |
| _version_ |
1612092284094906368 |