Computational Understanding of the Selectivities in Metalloenzymes

Metalloenzymes catalyze many different types of biological reactions with high efficiency and remarkable selectivity. The quantum chemical cluster approach and the combined quantum mechanics/molecular mechanics methods have proven very successful in the elucidation of the reaction mechanism and rati...

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Detalles Bibliográficos
Autores principales: Wei, Wen-Jie, Qian, Hui-Xia, Wang, Wen-Juan, Liao, Rong-Zhen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6308299/
https://www.ncbi.nlm.nih.gov/pubmed/30622942
http://dx.doi.org/10.3389/fchem.2018.00638
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author Wei, Wen-Jie
Qian, Hui-Xia
Wang, Wen-Juan
Liao, Rong-Zhen
author_facet Wei, Wen-Jie
Qian, Hui-Xia
Wang, Wen-Juan
Liao, Rong-Zhen
author_sort Wei, Wen-Jie
collection PubMed
description Metalloenzymes catalyze many different types of biological reactions with high efficiency and remarkable selectivity. The quantum chemical cluster approach and the combined quantum mechanics/molecular mechanics methods have proven very successful in the elucidation of the reaction mechanism and rationalization of selectivities in enzymes. In this review, recent progress in the computational understanding of various selectivities including chemoselectivity, regioselectivity, and stereoselectivity, in metalloenzymes, is discussed.
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spelling pubmed-63082992019-01-08 Computational Understanding of the Selectivities in Metalloenzymes Wei, Wen-Jie Qian, Hui-Xia Wang, Wen-Juan Liao, Rong-Zhen Front Chem Chemistry Metalloenzymes catalyze many different types of biological reactions with high efficiency and remarkable selectivity. The quantum chemical cluster approach and the combined quantum mechanics/molecular mechanics methods have proven very successful in the elucidation of the reaction mechanism and rationalization of selectivities in enzymes. In this review, recent progress in the computational understanding of various selectivities including chemoselectivity, regioselectivity, and stereoselectivity, in metalloenzymes, is discussed. Frontiers Media S.A. 2018-12-21 /pmc/articles/PMC6308299/ /pubmed/30622942 http://dx.doi.org/10.3389/fchem.2018.00638 Text en Copyright © 2018 Wei, Qian, Wang and Liao. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Wei, Wen-Jie
Qian, Hui-Xia
Wang, Wen-Juan
Liao, Rong-Zhen
Computational Understanding of the Selectivities in Metalloenzymes
title Computational Understanding of the Selectivities in Metalloenzymes
title_full Computational Understanding of the Selectivities in Metalloenzymes
title_fullStr Computational Understanding of the Selectivities in Metalloenzymes
title_full_unstemmed Computational Understanding of the Selectivities in Metalloenzymes
title_short Computational Understanding of the Selectivities in Metalloenzymes
title_sort computational understanding of the selectivities in metalloenzymes
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6308299/
https://www.ncbi.nlm.nih.gov/pubmed/30622942
http://dx.doi.org/10.3389/fchem.2018.00638
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AT qianhuixia computationalunderstandingoftheselectivitiesinmetalloenzymes
AT wangwenjuan computationalunderstandingoftheselectivitiesinmetalloenzymes
AT liaorongzhen computationalunderstandingoftheselectivitiesinmetalloenzymes

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