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Título

Computational modeling methods for understanding the interaction of lignin and its derivatives with oxidoreductases as biocatalysts

AutorAlzate-Morales, Jans; Recabarren, Rodrigo; Fuenzalida-Valdivia, Isabel; Romero, Jefferson; Martínez, Ángel T.
Palabras claveLignin
Oxidoreductases
QM-MM
Docking
Molecular dynamics
Biocatalysis
Fecha de publicación2018
EditorInTech
CitaciónLignin - Trends and Applications. Chapter 5: 121-144 (2018)
ResumenThis chapter will be presented as follow. First, a brief introduction to structure and characterization of lignin and its derivatives is presented, as well as their importance as chemical scaffolds for obtaining value-added products in chemical, food, pharmaceutical and agriculture industry. Second, an extensive review of different reports using computational modeling methods—like molecular dynamics simulations, quantum mechanics and hybrid calculation methods, among others—in the understanding of enzyme-substrate interaction and biocatalysis will be presented. Third, and as last part of chapter, some hand picked examples from literature will be chosen as successful cases where the interplay between experiment and computation has given as a result protein engineered oxidoreductases with improved catalytic capabilities.
Descripción24 p.
Versión del editorhttp://dx.doi.org/10.5772/intechopen.70554
URIhttp://hdl.handle.net/10261/162964
DOI10.5772/intechopen.70554
ISBN978-953-51-3901-0
978-953-51-3902-7
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