Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica
Lipase B from Candida antarctica (CaLB) is one of the most largely employed biocatalysts for the synthesis of chiral fine chemicals. The successful application of this enzyme has also been promoted by advanced computational methods able to simulate enantiodiscrimination at molecular and energy level...
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ftunitriestiris:oai:arts.units.it:11368/2844905 2023-05-15T14:13:53+02:00 Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica FERRARIO, VALERIO EBERT, CYNTHIA NITTI, PATRIZIA PITACCO, GIULIANA GARDOSSI, Lucia Ferrario, Valerio Ebert, Cynthia Nitti, Patrizia Pitacco, Giuliana Gardossi, Lucia 2015 STAMPA http://hdl.handle.net/11368/2844905 https://doi.org/10.2174/2211550104666150610205931 http://benthamscience.com/journals/current-biotechnology/volume/4/issue/2/page/87/ eng eng volume:4 issue:2 firstpage:87 lastpage:99 numberofpages:13 journal:CURRENT BIOTECHNOLOGY http://hdl.handle.net/11368/2844905 doi:10.2174/2211550104666150610205931 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85050253863 http://benthamscience.com/journals/current-biotechnology/volume/4/issue/2/page/87/ info:eu-repo/semantics/closedAccess lipase B from Candida antarctica computational biocatalysis chirality molecular mechanics quantum mechanics QM/MM Molecular Interaction Fields 3D-QSAR info:eu-repo/semantics/article 2015 ftunitriestiris https://doi.org/10.2174/2211550104666150610205931 2023-04-09T06:12:43Z Lipase B from Candida antarctica (CaLB) is one of the most largely employed biocatalysts for the synthesis of chiral fine chemicals. The successful application of this enzyme has also been promoted by advanced computational methods able to simulate enantiodiscrimination at molecular and energy level. Quantitative prediction of enantioselectivity remains a challenging task, affordable by means of sophisticated and rigorous QM/MM methods or by hybrid methods that combine molecular mechanics with experimental data and regression analysis. Most of the methods reported in the literature aim to predict CaLB enantiopreference and to understand the structural basis of enantiodiscrimination. Various experimental problems, such as resolution of alcohols, amines and carboxylic acids, solvent effect, entropic contribution of substrates, are expected to receive beneficial indications from novel advanced computational methods. However, the choice of the appropriate strategy is crucial for success in solving specific problems within a realistic time frame and with a convenient computational cost. In order to be competitive with experimental work, the rational and computational approach should be ideally within a high throughput scheme. Therefore, automation of computational procedures, software and scoring steps represents a new emerging and promising perspective to make the planning of biotransformation more effective and rational. Article in Journal/Newspaper Antarc* Antarctica Università degli studi di Trieste: ArTS (Archivio della ricerca di Trieste) Current Biotechnology 4 2 87 99 |
institution |
Open Polar |
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Università degli studi di Trieste: ArTS (Archivio della ricerca di Trieste) |
op_collection_id |
ftunitriestiris |
language |
English |
topic |
lipase B from Candida antarctica computational biocatalysis chirality molecular mechanics quantum mechanics QM/MM Molecular Interaction Fields 3D-QSAR |
spellingShingle |
lipase B from Candida antarctica computational biocatalysis chirality molecular mechanics quantum mechanics QM/MM Molecular Interaction Fields 3D-QSAR FERRARIO, VALERIO EBERT, CYNTHIA NITTI, PATRIZIA PITACCO, GIULIANA GARDOSSI, Lucia Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica |
topic_facet |
lipase B from Candida antarctica computational biocatalysis chirality molecular mechanics quantum mechanics QM/MM Molecular Interaction Fields 3D-QSAR |
description |
Lipase B from Candida antarctica (CaLB) is one of the most largely employed biocatalysts for the synthesis of chiral fine chemicals. The successful application of this enzyme has also been promoted by advanced computational methods able to simulate enantiodiscrimination at molecular and energy level. Quantitative prediction of enantioselectivity remains a challenging task, affordable by means of sophisticated and rigorous QM/MM methods or by hybrid methods that combine molecular mechanics with experimental data and regression analysis. Most of the methods reported in the literature aim to predict CaLB enantiopreference and to understand the structural basis of enantiodiscrimination. Various experimental problems, such as resolution of alcohols, amines and carboxylic acids, solvent effect, entropic contribution of substrates, are expected to receive beneficial indications from novel advanced computational methods. However, the choice of the appropriate strategy is crucial for success in solving specific problems within a realistic time frame and with a convenient computational cost. In order to be competitive with experimental work, the rational and computational approach should be ideally within a high throughput scheme. Therefore, automation of computational procedures, software and scoring steps represents a new emerging and promising perspective to make the planning of biotransformation more effective and rational. |
author2 |
Ferrario, Valerio Ebert, Cynthia Nitti, Patrizia Pitacco, Giuliana Gardossi, Lucia |
format |
Article in Journal/Newspaper |
author |
FERRARIO, VALERIO EBERT, CYNTHIA NITTI, PATRIZIA PITACCO, GIULIANA GARDOSSI, Lucia |
author_facet |
FERRARIO, VALERIO EBERT, CYNTHIA NITTI, PATRIZIA PITACCO, GIULIANA GARDOSSI, Lucia |
author_sort |
FERRARIO, VALERIO |
title |
Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica |
title_short |
Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica |
title_full |
Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica |
title_fullStr |
Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica |
title_full_unstemmed |
Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica |
title_sort |
modelling and predicting enzyme enantioselectivity: the aid of computational methods for the rational use of lipase b from candida antarctica |
publishDate |
2015 |
url |
http://hdl.handle.net/11368/2844905 https://doi.org/10.2174/2211550104666150610205931 http://benthamscience.com/journals/current-biotechnology/volume/4/issue/2/page/87/ |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
volume:4 issue:2 firstpage:87 lastpage:99 numberofpages:13 journal:CURRENT BIOTECHNOLOGY http://hdl.handle.net/11368/2844905 doi:10.2174/2211550104666150610205931 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85050253863 http://benthamscience.com/journals/current-biotechnology/volume/4/issue/2/page/87/ |
op_rights |
info:eu-repo/semantics/closedAccess |
op_doi |
https://doi.org/10.2174/2211550104666150610205931 |
container_title |
Current Biotechnology |
container_volume |
4 |
container_issue |
2 |
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87 |
op_container_end_page |
99 |
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