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A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate

We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on the barrier height of an enzymatic reaction. The intent of this method is not a quantitative prediction of the barrier...

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Detalles Bibliográficos
Autores principales: Hediger, Martin R., Steinmann, Casper, De Vico, Luca, Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: PeerJ Inc. 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3728886/
https://www.ncbi.nlm.nih.gov/pubmed/23904990
http://dx.doi.org/10.7717/peerj.111

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