Now showing items 1-6 of 6

  • 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 ...
  • Ecoupling server: A tool to compute and analyze electronic couplings 

    Cabeza de Vaca, Israel; Acebes, Sandra; Guallar, Victor (Wiley Online Library, 2016-05-08)
    Article
    Open Access
    Electron transfer processes are often studied through the evaluation and analysis of the electronic coupling (EC). Since most standard QM codes do not provide readily such a measure, additional, and user-friendly tools to ...
  • Improving the Oxidative Stability of a High Redox Potential Fungal Peroxidase by Rational Design 

    Sáez-Jiménez, Veronica; Acebes, Sandra; Guallar, Víctor; Martínez, Angel T.; Ruiz-Dueñas, Francisco Javier (PLoS, 2015-04-29)
    Article
    Open Access
    Ligninolytic peroxidases are enzymes of biotechnological interest due to their ability to oxidize high redox potential aromatic compounds, including the recalcitrant lignin polymer. However, different obstacles prevent ...
  • Mapping the Long-Range Electron Transfer Route in Ligninolytic Peroxidases 

    Acebes, Sandra; Ruiz-Dueñas, Francisco J.; Toubes, Mario; Sáez-Jiménez, Veronica; Pérez-Boada, Marta; Lucas, M. Fatima; Martínez, Angel T.; Guallar, Victor (ACS Publications, 2017-04-04)
    Article
    Open Access
    Combining a computational analysis with site-directed mutagenesis, we have studied the long-range electron transfer pathway in versatile and lignin peroxidases, two enzymes of biotechnological interest that play a key role ...
  • 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 ...
  • 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 ...