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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-06-01
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| Series: | Frontiers in Bioengineering and Biotechnology |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fbioe.2023.1200293/full |
| _version_ | 1797809088368738304 |
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| author | Nicholus Bhattacharjee Lur Alonso-Cotchico Maria Fátima Lucas |
| author_facet | Nicholus Bhattacharjee Lur Alonso-Cotchico Maria Fátima Lucas |
| author_sort | Nicholus Bhattacharjee |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-13T06:47:20Z |
| format | Article |
| id | doaj.art-6e626200dee24d028b112507a14d64c1 |
| institution | Directory Open Access Journal |
| issn | 2296-4185 |
| language | English |
| last_indexed | 2024-03-13T06:47:20Z |
| publishDate | 2023-06-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Bioengineering and Biotechnology |
| spelling | doaj.art-6e626200dee24d028b112507a14d64c12023-06-08T05:17:22ZengFrontiers Media S.A.Frontiers in Bioengineering and Biotechnology2296-41852023-06-011110.3389/fbioe.2023.12002931200293Enzyme immobilization studied through molecular dynamic simulationsNicholus BhattacharjeeLur Alonso-CotchicoMaria Fátima LucasIn 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.https://www.frontiersin.org/articles/10.3389/fbioe.2023.1200293/fullenzyme immobilizationmolecular dynamics simulationsnanoparticlesself assembled monolayersgraphenecarbon nanotube |
| spellingShingle | Nicholus Bhattacharjee Lur Alonso-Cotchico Maria Fátima Lucas Enzyme immobilization studied through molecular dynamic simulations Frontiers in Bioengineering and Biotechnology enzyme immobilization molecular dynamics simulations nanoparticles self assembled monolayers graphene carbon nanotube |
| 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 | enzyme immobilization molecular dynamics simulations nanoparticles self assembled monolayers graphene carbon nanotube |
| url | https://www.frontiersin.org/articles/10.3389/fbioe.2023.1200293/full |
| work_keys_str_mv | AT nicholusbhattacharjee enzymeimmobilizationstudiedthroughmoleculardynamicsimulations AT luralonsocotchico enzymeimmobilizationstudiedthroughmoleculardynamicsimulations AT mariafatimalucas enzymeimmobilizationstudiedthroughmoleculardynamicsimulations |