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Enzyme immobilization studied through molecular dynamic simulations

In recent years, simulations have been used to great advantage to understand the structural and dynamic aspects of distinct enzyme immobilization strategies, as experimental techniques have limitations in establishing their impact at the molecular level. In this review, we discuss how molecular dyna...

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Autores principales: Bhattacharjee, Nicholus, Alonso-Cotchico, Lur, Lucas, Maria Fátima
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10285225/
https://www.ncbi.nlm.nih.gov/pubmed/37362217
http://dx.doi.org/10.3389/fbioe.2023.1200293
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author Bhattacharjee, Nicholus
Alonso-Cotchico, Lur
Lucas, Maria Fátima
author_facet Bhattacharjee, Nicholus
Alonso-Cotchico, Lur
Lucas, Maria Fátima
author_sort Bhattacharjee, Nicholus
collection PubMed
description In recent years, simulations have been used to great advantage to understand the structural and dynamic aspects of distinct enzyme immobilization strategies, as experimental techniques have limitations in establishing their impact at the molecular level. In this review, we discuss how molecular dynamic simulations have been employed to characterize the surface phenomenon in the enzyme immobilization procedure, in an attempt to decipher its impact on the enzyme features, such as activity and stability. In particular, computational studies on the immobilization of enzymes using i) nanoparticles, ii) self-assembled monolayers, iii) graphene and carbon nanotubes, and iv) other surfaces are covered. Importantly, this thorough literature survey reveals that, while simulations have been primarily performed to rationalize the molecular aspects of the immobilization event, their use to predict adequate protocols that can control its impact on the enzyme properties is, up to date, mostly missing.
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spelling pubmed-102852252023-06-23 Enzyme immobilization studied through molecular dynamic simulations Bhattacharjee, Nicholus Alonso-Cotchico, Lur Lucas, Maria Fátima Front Bioeng Biotechnol Bioengineering and Biotechnology In recent years, simulations have been used to great advantage to understand the structural and dynamic aspects of distinct enzyme immobilization strategies, as experimental techniques have limitations in establishing their impact at the molecular level. In this review, we discuss how molecular dynamic simulations have been employed to characterize the surface phenomenon in the enzyme immobilization procedure, in an attempt to decipher its impact on the enzyme features, such as activity and stability. In particular, computational studies on the immobilization of enzymes using i) nanoparticles, ii) self-assembled monolayers, iii) graphene and carbon nanotubes, and iv) other surfaces are covered. Importantly, this thorough literature survey reveals that, while simulations have been primarily performed to rationalize the molecular aspects of the immobilization event, their use to predict adequate protocols that can control its impact on the enzyme properties is, up to date, mostly missing. Frontiers Media S.A. 2023-06-08 /pmc/articles/PMC10285225/ /pubmed/37362217 http://dx.doi.org/10.3389/fbioe.2023.1200293 Text en Copyright © 2023 Bhattacharjee, Alonso-Cotchico and Lucas. https://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 Bioengineering and Biotechnology
Bhattacharjee, Nicholus
Alonso-Cotchico, Lur
Lucas, Maria Fátima
Enzyme immobilization studied through molecular dynamic simulations
title Enzyme immobilization studied through molecular dynamic simulations
title_full Enzyme immobilization studied through molecular dynamic simulations
title_fullStr Enzyme immobilization studied through molecular dynamic simulations
title_full_unstemmed Enzyme immobilization studied through molecular dynamic simulations
title_short Enzyme immobilization studied through molecular dynamic simulations
title_sort enzyme immobilization studied through molecular dynamic simulations
topic Bioengineering and Biotechnology
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10285225/
https://www.ncbi.nlm.nih.gov/pubmed/37362217
http://dx.doi.org/10.3389/fbioe.2023.1200293
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