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Simulating Substrate Recognition and Oxidation in Laccases: From Description to Design

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This document is the unedited Author's version of a Submitted work that was subsequently accepted for publication in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/ipdf/10.1021/acs.jctc.6b01158 (2,165Mb)
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hdl:2117/104639

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Lucas, M. Fatima
Monza, Emanuele
Jorgensen, Lise J.
Ernst, Heidi A.
Piontek, Klaus
Bjerrum, Morten J.
Martinez, Angel T.
Camarero, Susana
Guallar, VictorMés informació
Document typeArticle
Defense date2017-02-10
Rights accessOpen Access
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder
ProjectDISENYO COMPUTACIONAL RACIONAL DE OXIDOREDUCTASAS PARA APLICACIONES INDUSTRIALES Y TECNOLOGICAS (MINECO-CTQ2013-48287-R)
NUEVAS ENZIMAS OXIDATIVAS PARA UNA INDUSTRIA SOSTENIBLE (MINECO-BIO2014-56388-R)
Abstract
To meet the very specific requirements demanded by industry, proteins must be appropriately tailored. Engineering laccases, to improve the oxidation of small molecules, with applications in multiple fields, is, however, a difficult task. Most efforts have concentrated on increasing the redox potential of the enzyme, but in recent work, we have pursued an alternate strategy to engineering these biocatalysts. In particular, we have found that redesigning substrate binding at the T1 pocket, guided by in silico methodologies, to be a more consistent option. In this work, we evaluate the robustness of our computational approach to estimate activity, emphasizing the importance of the binding event in laccase reactivity. Strengths and weaknesses of the protocol are discussed along with its potential for scoring large numbers of protein sequences and thus its significance in protein engineering.
CitationLucas, M. F. [et al.]. Simulating Substrate Recognition and Oxidation in Laccases: From Description to Design. "Journal of Chemical Theory and Computation", 10 Febrer 2017, vol. 13, núm. 3, p. 1462-1467. 
URIhttp://hdl.handle.net/2117/104639
DOI10.1021/acs.jctc.6b01158
ISSN1549-9618
Publisher versionhttp://pubs.acs.org/doi/ipdf/10.1021/acs.jctc.6b01158
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Simulating Subs ... Oxidation in Laccases.pdfThis document is the unedited Author's version of a Submitted work that was subsequently accepted for publication in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/ipdf/10.1021/acs.jctc.6b011582,165MbPDFView/Open

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