Now showing items 1-9 of 9

  • Computer-aided laccase engineering: toward biological oxidation of arylamines 

    Santiago, Gerard; de Salas, Felipe; Lucas, Fatima; Monza, Emanuele; Acebes, Sandra; Martinez, Ángel T.; Camarero, Susana (ACS Publications, 2016-07-08)
    Article
    Open Access
    Oxidation of arylamines, such as aniline, is of high industrial interest and laccases have been proposed as biocata-lysts to replace harsh chemical oxidants. However, the reaction is hampered by the redox potential of the ...
  • Insights on Laccase Engineering from Molecular Simulations: Towards a Binding Focused Strategy 

    Monza, Emanuele; Lucas, Fatima; Camarero, Susana; Alejaldre, Lorea C.; Martínez, Angel T.; Guallar, Víctor (ACS Publications, 2015-03-30)
    Article
    Open Access
    Understanding the molecular determinants of enzyme performance is of primary importance for the rational design of ad hoc mutants. A novel approach, which combines efficient conformational sampling and quick reactivity ...
  • Molecular Modeling in Enzyme Design, Toward In Silico Guided Directed Evolution 

    Monza, Emanuele; Acebes, Sandra; Lucas, Fátima; Guallar, Victor (Springer, 2017-02-15)
    Part of book or chapter of book
    Open Access
    Directed evolution (DE) creates diversity in subsequent rounds of mutagenesis in the quest of increased protein stability, substrate binding, and catalysis. Although this technique does not require any structural/mechanistic ...
  • Probing the Surface of a Laccase for Clues towards the Design of Chemo-Enzymatic Catalysts 

    Robert, Viviane; Monza, Emanuele; Tarrago, Lionel; Sancho, Ferran; de Falco, Ana; Schneider, Ludovic; Ngoutane, Eloïne N.; Mekmouche, Yasmina; Pailley, Pierre R.; Simaan, A. Jalila; Guallar, Victor; Tron, Thierry (Wiley, 2017-04)
    Article
    Open Access
    Systems featuring a multi-copper oxidase associated with transition-metal complexes can be used to perform oxidation reactions in mild conditions. Here, a strategy is presented for achieving a controlled orientation of a ...
  • Quantum chemistry and conformational sampling meet together : a powerful approach to study and design metalloprotein reactivity 

    Monza, Emanuele (Universitat Politècnica de Catalunya, 2016-12-19)
    Doctoral thesis
    Open Access
    Metalloprotein are proteins containing metal ion cofactors. Compared to chemical catalysts, metalloproteins have a well-defined configuration around the active site which ensures higher specificity, selectivity and reaction ...
  • Rational Enzyme Engineering Through Biophysical and Biochemical Modeling 

    Acebes, Sandra; Fernández-Fueyo, Elena; Monza, Emanuele; Lucas, Fatima; Almendral, David; Ruiz-Dueñas, Fracisco J.; Lund, Henrik; Martínez, Ángel T.; Guallar, Víctor (ACS Publications, 2016-02-03)
    Article
    Open Access
    Due to its importance in the pharmaceutical industry, ligand dynamic simulations have experienced a great expansion. Using all-atom models and cutting edge hardware, one can perform non-biased ligand migration, active site ...
  • Re-designing the substrate binding pocket of laccase for enhanced oxidation of sinapic acid 

    Pardo, Isabel; Santiago, Gerard; Gentili, Patrizia; Lucas, Fátima; Monza, Emanuele; Medrano, Francisco Javier; Galli, Carlo; Martínez, Angel T.; Guallar, Víctor; Camarero, Susana (Royal Society of Chemistry, 2015-12-29)
    Article
    Open Access
    Iterative saturation mutagenesis was performed over six residues delimiting the substrate binding pocket of a high redox potential chimeric laccase with the aim of enhancing its activity over sinapic acid, a ligninrelated ...
  • Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering – the case of POXA1b 

    Giacobelli, Valerio G.; Monza, Emanuele; Lucas, M. Fatima; Pezzella, Cinzia; Piscitelli, Alessandra; Guallar, Victor; Sannia, Giovanni (Royal Society of Chemistry, 2017-01-04)
    Article
    Open Access
    The broad specificity of laccases, a direct consequence of their shallow binding site, makes this class of enzymes a suitable template to build specificity toward putative substrates. In this work, a computational methodology ...
  • Simulating Substrate Recognition and Oxidation in Laccases: From Description to Design 

    Lucas, M. Fatima; Monza, Emanuele; Jorgensen, Lise J.; Ernst, Heidi A.; Piontek, Klaus; Bjerrum, Morten J.; Martinez, Angel T.; Camarero, Susana; Guallar, Victor (2017-02-10)
    Article
    Open Access
    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 ...