Browsing by Author "Lucas, Fatima"

Now showing items 1-9 of 9

    • Aromatic stacking interactions govern catalysis in aryl-alcohol oxidase 

      Ferreira, Patricia; Hernández-Ortega, Aitor; Lucas, Fatima; Carro, Juan; Herguedas, Beatriz; Borrelli, Kenneth W.; Guallar, Víctor; Martínez, Angel T.; Medina, Milagros (FEBSPress, 2015-02-23)
      Article
      Open Access
      Aryl-alcohol oxidase (AAO, EC 1.1.3.7) generates H2O2 for lignin degradation at the expense of benzylic and other π system-containing primary alcohols, which are oxidized to the corresponding aldehydes. Ligand diffusion ...

    • Atomic picture of ligand migration in toluene 4-monooxygenase 

      Hosseini, Ali; Brouk, Moran; Lucas, Fatima; Glaser, Fabian; Fishman, Ayelet; Guallar, Víctor (ACS Publications, 2014-05-04)
      Article
      Open Access
      Computational modeling combined with mutational and activity assays was used to underline the substrate migration pathways in toluene 4-monooxygenase, a member of the important family of bacterial multicomponent monooxygenases ...

    • 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 ...

    • How experiments and molecular simulations can help understand selective C25-hydroxylation of vitamin D by fungal peroxygenases 

      Lucas, Fatima; Babot, Esteban D.; Cañellas, Marina; del Río, José C.; Kalum, Lisbeth; Ullrich, René; Hofrichter, Martin; Martínez, Angel T.; Gutiérrez, Ana (2016-02-01)
      Conference lecture
      Open Access

    • 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 ...

    • New Monte Carlo Based Technique To Study DNA–Ligand Interactions 

      Cabeza de Vaca, Israel; Lucas, Fatima; Guallar, Víctor (ACS Publications, 2015-11-03)
      Article
      Open Access
      We present a new all-atom Monte Carlo technique capable of performing quick and accurate DNA–ligand conformational sampling. In particular, and using the PELE software as a frame, we have introduced an additional force ...

    • 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 ...

    • 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 ...

    • Synthesis of 1‐Naphthol by a Natural Peroxygenase engineered by Directed Evolution 

      Molina-Espeja, Patricia; Cañellas, Marina; Plou, Francisco J.; Hofrichter, Martin; Lucas, Fatima; Guallar, Victor; Alcalde, Miguel (Wiley-VCH, 2016-01-21)
      Article
      Open Access
      There is an increasing interest in enzymes that catalyze the hydroxylation of naphthalene under mild conditions and with minimal requirements. To address this challenge, an extracellular fungal aromatic peroxygenase with ...