Recent Submissions

  • 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
    Restricted access - publisher's policy
    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)
    Article
    Open Access
    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)
    Article
    Restricted access - publisher's policy
    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 ...
  • Metadata to Describe Genomic Information 

    Delgado, Jaime; Naro, Daniel; Llorente, Silvia; Gelpí, Josep Ll.; Royo, Romina (IOS Press, 2018)
    Part of book or chapter of book
    Open Access
    Interoperable metadata is key for the management of genomic information. We propose a flexible approach that we contribute to the standardization by ISO/IEC of a new format for efficient and secure compressed storage and ...
  • 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)
    Article
    Open Access
    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)
    Article
    Open Access
    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)
    Article
    Restricted access - publisher's policy
    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 ...
  • Structural Prediction of Protein–Protein Interactions by Docking: Application to Biomedical Problems 

    Barradas-Bautista, Didier; Rosell, Mireia; Pallara, Chiara; Fernández-Recio, Juan (Academic Press, 2018)
    Part of book or chapter of book
    Restricted access - publisher's policy
    A huge amount of genetic information is available thanks to the recent advances in sequencing technologies and the larger computational capabilities, but the interpretation of such genetic data at phenotypic level remains ...
  • 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)
    Article
    Restricted access - publisher's policy
    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)
    Article
    Open Access
    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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