Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point to Redesing New Diels-Alderases
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http://dx.doi.org/10.1021/acs.jpcb.5b10527 |
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Título
Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point to Redesing New Diels-AlderasesFecha de publicación
2016-03Editor
American Chemical SocietyCita bibliográfica
ŚWIDEREK, Katarzyna; MOLINER, Vicent. Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point To Redesign New Diels-Alderases. The journal of physical chemistry. B, 2016, vol. 120, no 8, p. 2053.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubmedcentralcanada.ca/pmcc/articles/PMC4777658/Versión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
The design of new biocatalysts is a target that is receiving increasing attention. One of the most popular reactions in this regard is the Diels-Alder cycloaddition due to its applications in organic synthesis and the ... [+]
The design of new biocatalysts is a target that is receiving increasing attention. One of the most popular reactions in this regard is the Diels-Alder cycloaddition due to its applications in organic synthesis and the absence of efficient natural enzymes that catalyze it. In this paper, the possibilities of using the highly promiscuous Candida Antarctica lipase B (CALB) as a protein scaffold to re-design a Diels-Alderase has been explored by means of theoretical quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations. Free energy surfaces have been computed for two reactions in the wild-type and in several mutants with hybrid AM1/MM potentials with corrections at M06-2X/MM level. The study of the counterpart reactions in solution has allowed performing comparative analysis that render interesting conclusion. Since the dienophile anchors very well in the oxyanion hole of all tested protein variants, the slight electronic changes from reactant complex to the transition state suggest that mutations should be focused in favoring the formation of reactive conformations of reactant complex that, in turn, would reduce the energy barrier. [-]
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J Phys Chem B. 2016 March 3; 120(8)Derechos de acceso
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