Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant
Laccases are regarded as versatile green biocatalysts, and recent scientific research has focused on improving their redox potential for broader industrial and environmental applications. The density functional theory (DFT) quantum mechanics approach, sufficiently rigorous and efficient for the calc...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-07-01
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| Series: | Frontiers in Bioengineering and Biotechnology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fbioe.2022.957694/full |
| _version_ | 1818189677812776960 |
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| author | Qixuan Jiang Ziheng Cui Ren Wei Kaili Nie Haijun Xu Luo Liu |
| author_facet | Qixuan Jiang Ziheng Cui Ren Wei Kaili Nie Haijun Xu Luo Liu |
| author_sort | Qixuan Jiang |
| collection | DOAJ |
| description | Laccases are regarded as versatile green biocatalysts, and recent scientific research has focused on improving their redox potential for broader industrial and environmental applications. The density functional theory (DFT) quantum mechanics approach, sufficiently rigorous and efficient for the calculation of electronic structures, is conducted to better comprehend the connection between the redox potential and the atomic structural feature of laccases. According to the crystal structure of wild type laccase CueO and its variant, a truncated miniature cluster model method was established in this research. On the basic of thermodynamic cycle, the overall Gibbs free energy variations before and after the one-electron reduction were calculated. It turned out that the trends of redox potentials to increase after variant predicted by the theoretical calculations correlated well with those obtained by experiments, thereby validating the feasibility of this cluster model method for simulating the redox potentials of laccases. |
| first_indexed | 2024-12-11T23:46:38Z |
| format | Article |
| id | doaj.art-1c7918716cd84c86891afa9c8be49896 |
| institution | Directory Open Access Journal |
| issn | 2296-4185 |
| language | English |
| last_indexed | 2024-12-11T23:46:38Z |
| publishDate | 2022-07-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Bioengineering and Biotechnology |
| spelling | doaj.art-1c7918716cd84c86891afa9c8be498962022-12-22T00:45:35ZengFrontiers Media S.A.Frontiers in Bioengineering and Biotechnology2296-41852022-07-011010.3389/fbioe.2022.957694957694Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its VariantQixuan Jiang0Ziheng Cui1Ren Wei2Kaili Nie3Haijun Xu4Luo Liu5Beijing Bioprocess Key Laboratory, Beijing University of Chemical Technology, Beijing, ChinaBeijing Bioprocess Key Laboratory, Beijing University of Chemical Technology, Beijing, ChinaJunior Research Group Plastic Biodegradation at Institute of Biochemistry, University of Greifswald, Greifswald, GermanyBeijing Bioprocess Key Laboratory, Beijing University of Chemical Technology, Beijing, ChinaBeijing Bioprocess Key Laboratory, Beijing University of Chemical Technology, Beijing, ChinaBeijing Bioprocess Key Laboratory, Beijing University of Chemical Technology, Beijing, ChinaLaccases are regarded as versatile green biocatalysts, and recent scientific research has focused on improving their redox potential for broader industrial and environmental applications. The density functional theory (DFT) quantum mechanics approach, sufficiently rigorous and efficient for the calculation of electronic structures, is conducted to better comprehend the connection between the redox potential and the atomic structural feature of laccases. According to the crystal structure of wild type laccase CueO and its variant, a truncated miniature cluster model method was established in this research. On the basic of thermodynamic cycle, the overall Gibbs free energy variations before and after the one-electron reduction were calculated. It turned out that the trends of redox potentials to increase after variant predicted by the theoretical calculations correlated well with those obtained by experiments, thereby validating the feasibility of this cluster model method for simulating the redox potentials of laccases.https://www.frontiersin.org/articles/10.3389/fbioe.2022.957694/fullcluster modelredox potentialquantum mechanicslaccasemolecular simulation |
| spellingShingle | Qixuan Jiang Ziheng Cui Ren Wei Kaili Nie Haijun Xu Luo Liu Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant Frontiers in Bioengineering and Biotechnology cluster model redox potential quantum mechanics laccase molecular simulation |
| title | Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant |
| title_full | Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant |
| title_fullStr | Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant |
| title_full_unstemmed | Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant |
| title_short | Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant |
| title_sort | feasible cluster model method for simulating the redox potentials of laccase cueo and its variant |
| topic | cluster model redox potential quantum mechanics laccase molecular simulation |
| url | https://www.frontiersin.org/articles/10.3389/fbioe.2022.957694/full |
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