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  • 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)
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    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)
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    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)
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    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)
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    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)
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    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 ...

  • Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase 

    Carro, Juan; Amengual-Rigo, Pep; Sancho, Ferran; Medina, Milagros; Guallar, Victor; Ferreira, Patricia; Martinez, Angel T. (Nature Publishing Group, 2018-05-25)
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    Aryl-alcohol oxidase (AAO) has demonstrated to be an enzyme with a bright future ahead due to its biotechnological potential in deracemisation of chiral compounds, production of bioplastic precursors and other reactions ...

  • Computational structure‐based drug design: Predicting target flexibility 

    Iglesias, Jelisa; Saen-oon, Suwipa; Soliva, Robert; Guallar, Victor (Wiley, 2018-04-29)
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    The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing ...

  • Rational Engineering of Multiple Active Sites in an Ester Hydrolase 

    Santiago, Gerard; Martínez-Martínez, Mónica; Alonso, Sandra; Bargiela, Rafael; Coscolín, Cristina; Golyshing, Peter N.; Guallar, Victor; Ferrer, Manuel (American Chemical Society, 2018-03-30)
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    Accés obert
    Effects of altering the properties of an active site in an enzymatic homogeneous catalyst have been extensively reported. However, the possibility of increasing the number of such sites, as commonly done in heterogeneous ...

  • Ten steps to get started in Genome Assembly and Annotation 

    Dominguez del Angel, Victoria; Hjerde, Erik; Sterck, Lieven; Capella-Gutierrez, Salvador; Notredame, Cederic; Vinnere Pettersson, Olga; Amselem, Joelle; Bouri, Laurent; Bocs, Stephanie; Klopp, Christophe; Gibrat, Jean-Francois; Vlasova, Anna; Leskosek, Brane L.; Soler, Lucile; Binzer-Panchal, Mahesh; Lantz, Henrik (F1000Research, 2018-02-05)
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    As a part of the ELIXIR-EXCELERATE efforts in capacity building, we present here 10 steps to facilitate researchers getting started in genome assembly and genome annotation. The guidelines given are broadly applicable, ...

  • Hot-spot analysis for drug discovery targeting protein-protein interactions 

    Rosell, Mireia; Fernández-Recio, Juan (Taylor & Francis, 2018-01-29)
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    Introduction: Protein-protein interactions are important for biological processes and pathological situations, and are attractive targets for drug discovery. However, rational drug design targeting protein-protein interactions ...

  • LightDock: a new multi-scale approach to protein–protein docking 

    Jiménez-García, Brian; Roel-Touris, Jorge; Romero-Durana, Miguel; Vidal-Piñol, Miquel; Jiménez-González, Daniel; Fernández-Recio, Juan (Oxford University Press, 2017-09-04)
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    Computational prediction of protein–protein complex structure by docking can provide structural and mechanistic insights for protein interactions of biomedical interest. However, current methods struggle with difficult ...

  • Re-analysis of public genetic data reveals a rare X-chromosomal variant associated with type 2 diabetes 

    Bonàs-Guarch, Sílvia; Guindo-Martínez, Marta; Miguel-Escalada, Irene; Grarup, Niels; Sebastian, David; Rodriguez-Fos, Elias; Sánchez, Friman; Planas-Fèlix, Mercè; Cortes-Sánchez, Paula; González, Santi; Timshel, Pascal; Pers, Tune H.; Morgan, Claire C.; Moran, Ignasi; Atla, Goutham; González, Juan R.; Puiggros, Montserrat; Martí, Jonathan; Andersson, Ehm A.; Díaz, Carlos; Badia, Rosa M.; Udler, Miriam; Leong, Aaron; Kaur, Varindepal; Flannick, Jason; Jorgensen, Torben; Linneberg, Allan; Jorgensen, Marit E.; Witte, Daniel R.; Christensen, Cramer; Brandslund, Ivan; Appel, Emil V.; Scott, Robert A.; Luan, Jian' an; Langenberg, Claudia; Wareham, Nicholas J.; Pedersen, Oluf; Zorzano, Antonio; Florez, Jose C.; Hansen, Torben; Ferrer, Jorge; Mercader, Josep M.; Torrents, David (Nature Publishing Group, 2018-01-22)
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    The reanalysis of existing GWAS data represents a powerful and cost-effective opportunity to gain insights into the genetics of complex diseases. By reanalyzing publicly available type 2 diabetes (T2D) genome-wide association ...

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