Now showing items 21-26 of 26

    • 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 ...
    • Sequential oxidation of 5-hydroxymethylfurfural to furan-2,5-dicarboxylic acid by an evolved aryl-alcohol oxidase 

      Viña-Gonzalez, Javier; Martinez, Angel T.; Guallar, Víctor; Alcalde, Miguel (Elsevier, 2020)
      Article
      Open Access
      Furan-2,5-dicarboxylic acid (FDCA) is a building block of biodegradable plastics that can be used to replace those derived from fossil carbon sources. In recent years, much interest has focused on the synthesis of FDCA ...
    • Steroid hydroxylation by basidiomycete peroxygenases: A combined experimental and computational study, Applied and environmental microbiology 

      Babot, Esteban D.; del Río, José C.; Cañellas, Marina; Sancho, Ferran; Lucas, Fatima; Guallar, Víctor; Kalum, Lisbeth; Lund, Henrik; Gröbe, Glenn; Scheibner, Katrin; Ullrich, René; Hofrichter, Martin; Martínez, Ángel T.; Gutiérrez, Ana (ASM Journals, 2015-04-10)
      Article
      Open Access
      The goal of this study is the selective oxyfunctionalization of steroids under mild and environmentally friendly conditions using fungal enzymes. With this purpose, peroxygenases from three basidiomycete species were tested ...
    • Unveiling Prolyl Oligopeptidase Ligand Migration by Comprehensive Computational Techniques 

      Kotev, Martin; Lecina, Daniel; Tarragó, Teresa; Giralt, Ernest; Guallar, Víctor (Elsevier, 2015-01-06)
      Article
      Open Access
      Prolyl oligopeptidase (POP) is a large 80 kDa protease, which cleaves oligopeptides at the C-terminal side of proline residues and constitutes an important pharmaceutical target. Despite the existence of several crystallographic ...
    • Visual analysis of protein-ligand interactions 

      Vázquez Alcocer, Pere Pau; Hermosilla Casajús, Pedro; Guallar, Víctor; Estrada, Jorge; Vinacua Pla, Álvaro (2018-06)
      Article
      Open Access
      The analysis of protein-ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space ...