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

• Published in: Journal of chemical theory and computation Vol. 13; no. 3; pp. 1462 - 1467
• Main Authors: Lucas, Maria Fátima, Monza, Emanuele, Jørgensen, Lise J, Ernst, Heidi A, Piontek, Klaus, Bjerrum, Morten J, Martinez, Ángel T, Camarero, Susana, Guallar, Víctor
• Format: Journal Article Publication
• Language: English
• Published: United States American Chemical Society 14.03.2017
• Subjects: Analysis; Binding; Computation; Computer simulation; Enginyeria biomèdica; Enzims; Enzyme; Enzyme complexes; Enzymes; Investigació; Kinetics; Laccase; Laccase - chemistry; Laccase - genetics; Laccase - metabolism; Molecular Dynamics Simulation; Oxidation; Oxidation-Reduction; Phenol - chemistry; Phenol - metabolism; Protein Binding; Protein Conformation; Protein Engineering; Proteins; Proteïnes; Substrates; Àrees temàtiques de la UPC

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 potenti...