In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB
Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appropriate cutoff criterion for the computed barriers,...
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2013
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ftcopenhagenunip:oai:pure.atira.dk:publications/f5bbaad8-9c76-4ccc-8023-f1ef80c12513 2023-05-15T13:34:30+02:00 In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB Hediger, Martin Robert De Vico, Luca Rannes, Julie Bille Jäckel, Christian Besenmatter, Werner Svendsen, Allan Jensen, Jan Halborg 2013 application/pdf https://curis.ku.dk/portal/da/publications/in-silico-screening-of-393-mutants-facilitates-enzyme-engineering-of-amidase-activity-in-calb(f5bbaad8-9c76-4ccc-8023-f1ef80c12513).html https://doi.org/10.7717/peerj.145 https://curis.ku.dk/ws/files/100050088/peerj_145.pdf eng eng info:eu-repo/semantics/openAccess Hediger , M R , De Vico , L , Rannes , J B , Jäckel , C , Besenmatter , W , Svendsen , A & Jensen , J H 2013 , ' In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB ' , PeerJ , vol. 1 , e145 . https://doi.org/10.7717/peerj.145 article 2013 ftcopenhagenunip https://doi.org/10.7717/peerj.145 2021-09-23T17:28:26Z Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appropriate cutoff criterion for the computed barriers, the qualitative activity of 15 out of 22 mutants is correctly predicted. The method identifies four of the six most active mutants with ≥3-fold wild type activity and seven out of the eight least active mutants with ≤0.5-fold wild type activity. The method is further used to screen all sterically possible (386) double-, triple- and quadruple-mutants constructed from the most active single mutants. Based on the benchmark test at least 20 new promising mutants are identified. Article in Journal/Newspaper Antarc* Antarctica University of Copenhagen: Research PeerJ 1 e145 |
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Open Polar |
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University of Copenhagen: Research |
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ftcopenhagenunip |
language |
English |
description |
Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appropriate cutoff criterion for the computed barriers, the qualitative activity of 15 out of 22 mutants is correctly predicted. The method identifies four of the six most active mutants with ≥3-fold wild type activity and seven out of the eight least active mutants with ≤0.5-fold wild type activity. The method is further used to screen all sterically possible (386) double-, triple- and quadruple-mutants constructed from the most active single mutants. Based on the benchmark test at least 20 new promising mutants are identified. |
format |
Article in Journal/Newspaper |
author |
Hediger, Martin Robert De Vico, Luca Rannes, Julie Bille Jäckel, Christian Besenmatter, Werner Svendsen, Allan Jensen, Jan Halborg |
spellingShingle |
Hediger, Martin Robert De Vico, Luca Rannes, Julie Bille Jäckel, Christian Besenmatter, Werner Svendsen, Allan Jensen, Jan Halborg In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB |
author_facet |
Hediger, Martin Robert De Vico, Luca Rannes, Julie Bille Jäckel, Christian Besenmatter, Werner Svendsen, Allan Jensen, Jan Halborg |
author_sort |
Hediger, Martin Robert |
title |
In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB |
title_short |
In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB |
title_full |
In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB |
title_fullStr |
In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB |
title_full_unstemmed |
In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB |
title_sort |
in silico screening of 393 mutants facilitates enzyme engineering of amidase activity in calb |
publishDate |
2013 |
url |
https://curis.ku.dk/portal/da/publications/in-silico-screening-of-393-mutants-facilitates-enzyme-engineering-of-amidase-activity-in-calb(f5bbaad8-9c76-4ccc-8023-f1ef80c12513).html https://doi.org/10.7717/peerj.145 https://curis.ku.dk/ws/files/100050088/peerj_145.pdf |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_source |
Hediger , M R , De Vico , L , Rannes , J B , Jäckel , C , Besenmatter , W , Svendsen , A & Jensen , J H 2013 , ' In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB ' , PeerJ , vol. 1 , e145 . https://doi.org/10.7717/peerj.145 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.7717/peerj.145 |
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e145 |
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