Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation
Candida antarctica lipase B (CalB) is one of the most useful enzyme for various reactions and bioconversions. Enhancing thermostability of CalB is required for industrial applications. In this study, we propose a computational design strategy to improve the thermostability of CalB. Molecular dynamic...
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ftuisanist:oai:scholarworks.unist.ac.kr:201301/20337 2023-05-15T13:56:05+02:00 Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation Park, Hyun June Park, Kyungmoon Kim, Yong Hwan Yoo, Young Je 2016-09-06 https://scholarworks.unist.ac.kr/handle/201301/20337 http://www.sciencedirect.com/science/article/pii/S0168165614008621 https://doi.org/10.1016/j.jbiotec.2014.09.014 ENG eng ELSEVIER SCIENCE BV JOURNAL OF BIOTECHNOLOGY, v.192, no., pp.66 - 70 0168-1656 http://www.sciencedirect.com/science/article/pii/S0168165614008621 https://scholarworks.unist.ac.kr/handle/201301/20337 3192 26731 2-s2.0-84909968239 000345970300012 doi:10.1016/j.jbiotec.2014.09.014 Candida antarctica lipase B Enzyme rigidity Molecular dynamics simulation Thermostability ARTICLE ART 2016 ftuisanist https://doi.org/10.1016/j.jbiotec.2014.09.014 2022-05-15T05:27:29Z Candida antarctica lipase B (CalB) is one of the most useful enzyme for various reactions and bioconversions. Enhancing thermostability of CalB is required for industrial applications. In this study, we propose a computational design strategy to improve the thermostability of CalB. Molecular dynamics simulations at various temperatures were used to investigate the common fluctuation sites in CalB, which are considered to be thermally weak points. The RosettaDesign algorithm was used to design the selected residues. The redesigned CalB was simulated to verify both the enhancement of intramolecular interactions and the lowering of the overall root-mean-square deviation (RMSD) values. The A251E mutant designed using this strategy showed a 2.5-fold higher thermostability than the wild-type CalB. This strategy could apply to other industry applicable enzymes. close Article in Journal/Newspaper Antarc* Antarctica ScholarWorks@UNIST (Ulsan National Institute of Science and Technology) Journal of Biotechnology 192 66 70 |
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Open Polar |
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ScholarWorks@UNIST (Ulsan National Institute of Science and Technology) |
op_collection_id |
ftuisanist |
language |
English |
topic |
Candida antarctica lipase B Enzyme rigidity Molecular dynamics simulation Thermostability |
spellingShingle |
Candida antarctica lipase B Enzyme rigidity Molecular dynamics simulation Thermostability Park, Hyun June Park, Kyungmoon Kim, Yong Hwan Yoo, Young Je Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation |
topic_facet |
Candida antarctica lipase B Enzyme rigidity Molecular dynamics simulation Thermostability |
description |
Candida antarctica lipase B (CalB) is one of the most useful enzyme for various reactions and bioconversions. Enhancing thermostability of CalB is required for industrial applications. In this study, we propose a computational design strategy to improve the thermostability of CalB. Molecular dynamics simulations at various temperatures were used to investigate the common fluctuation sites in CalB, which are considered to be thermally weak points. The RosettaDesign algorithm was used to design the selected residues. The redesigned CalB was simulated to verify both the enhancement of intramolecular interactions and the lowering of the overall root-mean-square deviation (RMSD) values. The A251E mutant designed using this strategy showed a 2.5-fold higher thermostability than the wild-type CalB. This strategy could apply to other industry applicable enzymes. close |
format |
Article in Journal/Newspaper |
author |
Park, Hyun June Park, Kyungmoon Kim, Yong Hwan Yoo, Young Je |
author_facet |
Park, Hyun June Park, Kyungmoon Kim, Yong Hwan Yoo, Young Je |
author_sort |
Park, Hyun June |
title |
Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation |
title_short |
Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation |
title_full |
Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation |
title_fullStr |
Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation |
title_full_unstemmed |
Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation |
title_sort |
computational approach for designing thermostable candida antarctica lipase b by molecular dynamics simulation |
publisher |
ELSEVIER SCIENCE BV |
publishDate |
2016 |
url |
https://scholarworks.unist.ac.kr/handle/201301/20337 http://www.sciencedirect.com/science/article/pii/S0168165614008621 https://doi.org/10.1016/j.jbiotec.2014.09.014 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
JOURNAL OF BIOTECHNOLOGY, v.192, no., pp.66 - 70 0168-1656 http://www.sciencedirect.com/science/article/pii/S0168165614008621 https://scholarworks.unist.ac.kr/handle/201301/20337 3192 26731 2-s2.0-84909968239 000345970300012 doi:10.1016/j.jbiotec.2014.09.014 |
op_doi |
https://doi.org/10.1016/j.jbiotec.2014.09.014 |
container_title |
Journal of Biotechnology |
container_volume |
192 |
container_start_page |
66 |
op_container_end_page |
70 |
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1766263304457551872 |