Recent Submissions

  • Modulating Fatty Acid Epoxidation vs Hydroxylation in a Fungal Peroxygenase 

    Carro, Juan; González-Benjumea, Alejandro; Fernández-Fueyo, Elena; Aranda, Carmen; Guallar, Victor; Gutiérrez, Ana; Martínez, Angel T. (American Chemical Society, 2019-06-14)
    Article
    Open Access
    Unspecific peroxygenases (UPOs) are fungal secreted counterparts of the cytochrome P450 monooxygenases present in most living cells. Both enzyme types share the ability to perform selective oxygenation reactions. Moreover, ...
  • A practical guide for mutational signature analysis in hematological malignancies 

    Maura, Francesco; Degasperi, Andrea; Nadeu, Ferran; Leongamornlert, Daniel; Davies, Helen; Moore, Luiza; Royo, Romina; Ziccheddu, Bachisio; Puente, Xose S.; Avet-Loiseau, Herve; Cambell, Peter J.; Nik-Zainal, Serena; Campo, Elias; Munshi, Nikhil; Bolli, Niccolò (Nature Research, 2019)
    Article
    Open Access
    Analysis of mutational signatures is becoming routine in cancer genomics, with implications for pathogenesis, classification, prognosis, and even treatment decisions. However, the field lacks a consensus on analysis and ...
  • Monte Carlo Techniques for Drug Design: The Success Case of PELE 

    Gilabert, Joan F.; Lecina, Daniel; Estrada, Jorge; Guallar, Victor (Wiley, 2018-12-21)
    Part of book or chapter of book
    Open Access
    This chapter summarizes the most representative software packages that readily allow running Monte Carlo (MC) simulations in relevant scenarios for drug design. It explores in detail the Protein Energy Landscape Exploration ...
  • Switching the substrate preference of fungal aryl-alcohol oxidase: towards stereoselective oxidation of secondary benzyl alcohols 

    Serrano, Ana; Sancho, Ferran; Viña-González, Javier; Carro, Juan; Alcalde, Miguel; Guallar, Victor; Martínez, Angel T. (Royal Society of Chemistry, 2019-01-22)
    Article
    Open Access
    Oxidation of primary alcohols by aryl-alcohol oxidase (AAO), a flavoenzyme that provides H2O2 to fungal peroxidases for lignin degradation in nature, is achieved by concerted hydroxyl proton transfer and stereoselective ...
  • Selective synthesis of 4-hydroxyisophorone and 4-ketoisophorone by fungal peroxygenases 

    Aranda, Carmen; Municoy, Martí; Guallar, Victor; Kiebist, Jan; Scheibner, Katrin; Ullrich, René; del Río, José C.; Hofrichter, Martin; Martinez, Angel T.; Gutierrez, Ana (Royal Society of Chemistry, 2019-02-26)
    Article
    Open Access
    The recently discovered unspecific peroxygenases (UPOs) from the ascomycetes Chaetomium globosum and Humicola insolens were capable of selectively hydroxylating isophorone to 4-hydroxyisophorone (4HIP) and 4-ketoisophorone ...
  • SKEMPI 2.0: an updated benchmark of changes in protein–protein binding energy, kinetics and thermodynamics upon mutation 

    Jankauskaite, Justina; Jiménez-García, Brian; Dapkunas, Justas; Fernández-Recio, Juan; Moal, Iain H. (Oxford University Press, 2018-07-18)
    Article
    Open Access
    Motivation: Understanding the relationship between the sequence, structure, binding energy, binding kinetics and binding thermodynamics of protein–protein interactions is crucial to understanding cellular signaling, the ...
  • Multitrait genome association analysis identifies new susceptibility genes for human anthropometric variation in the GCAT cohort 

    Galván Femenía, Iván; Obón-Santacana, Mireia; Piñeyro, David; Guindo-Martinez, Marta; Duran, Xavier; Carreras, Anna; Pluvinet, Raquel; Velasco, Juan; Ramos, Laia; Aussó, Susanna; Puig, Lluis; Perucho, Manuel; Torrents, David; Moreno, Victor; Sumoy, Lauro; de Cid, Rafael (BMJ Publishing Group, 2018-08-30)
    Article
    Open Access
    Background Heritability estimates have revealed an important contribution of SNP variants for most common traits; however, SNP analysis by single-trait genome-wide association studies (GWAS) has failed to uncover their ...
  • Description of a Non-Canonical Mn(II)-Oxidation Site in Peroxidases 

    Fernández-Fueyo, Elena; Davó-Siguero, Irene; Almendral, David; Linde, Dolores; Baratto, Maria C.; Pogni, Rebecca; Romero, Antonio; Guallar, Victor; Martinez, Angel T. (American Chemical Society, 2018-07-31)
    Article
    Open Access
    A dye-decolorizing peroxidase (DyP) from Pleurotus ostreatus (PosDyP4) catalyzes the oxidation of Mn2+ to Mn3+, in the presence of H2O2, with an efficiency similar to the well-known manganese peroxidases and versatile ...
  • Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case 

    Kotev, Martin; Pascual, Rosalia; Almansa, Carmen; Guallar, Victor; Soliva, Robert (American Chemical Society, 2018-07-27)
    Article
    Open Access
    Cryo-electron microscopy (cryo-EM) is emerging as a real alternative for structural elucidation. In spite of this, very few cryo-EM structures have been described so far as successful platforms for in silico drug design. ...
  • Intrinsically active MEK variants are differentially regulated by proteinases and phosphatases 

    Ordan, Merav; Pallara, Chiara; Maik-Rachline, Galia; Hanoch, Tamar; Gervasio, Francesco L.; Glaser, Fabian; Fernandez-Recio, Juan; Seger, Rony (Nature Publishing Group, 2018-08-07)
    Article
    Open Access
    MAPK/ERK kinase (MEK) 1/2 are central signaling proteins that serve as specificity determinants of the MAPK/ERK cascade. More than twenty activating mutations have been reported for MEK1/2, and many of them are known to ...
  • Controlled manipulation of enzyme specificity through immobilization-induced flexibility constraints 

    Coscolín, Cristina; Beloqui, Ana; Martínez-Martínez, Mónica; Bargiela, Rafael; Santiago, Gerard; Blanco, Rosa M.; Delaittre, Guillaume; Márquez-Álvarez, Carlos; Ferrer, Manuel (Elsevier, 2018-09-05)
    Article
    Open Access
    It is thought that during immobilization enzymes, as dynamic biomolecules, may become distorted and this may alter their catalytic properties. However, the effects of different immobilization strategies on enzyme rigidity ...
  • Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils 

    Peccati, Francesca; Pantaleone, Stefano; Riffet, Vanessa; Solans-Monfort, Xavier; Contreras-García, Julia; Guallar, Victor; Sodupe, Mariona (American Chemical Society, 2017-08-29)
    Article
    Open Access
    Alzheimer’s disease is a challenge of the utmost importance for contemporary society. An early diagnosis is essential for the development of treatments and for establishing a network of support for the patient. In this ...

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