• Docking-based identification of small-molecule binding sites at protein-protein interfaces 

      Rosell, Mireia; Fernández Recio, Juan (Elsevier, 2020)
      Article
      Accés obert
      Protein-protein interactions play an essential role in many biological processes, and their perturbation is a major cause of disease. The use of small molecules to modulate them is attracting increased attention, but protein ...
    • LightDock: a new multi-scale approach to protein-protein docking 

      Jimenez Garcia, Brian; Roel Touris, Jorge; Romero Durana, Miguel; Vidal, Miquel; Jiménez González, Daniel; Fernández Recio, Juan (2018-01)
      Article
      Accés obert
      Motivation: 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 ...
    • Prediction of binding energies upon mutation in 3D-structure-known complexes through PyDock scoring functions 

      Cuevas, Bruno; Romero, Miguel; Fernández Recio, Juan (Barcelona Supercomputing Center, 2017-05-04)
      Text en actes de congrés
      Accés obert
      The main objective of this work is to build a simple but robust predictor of binding energy changes upon mutation, once structural information is provided. Three different tools are being employed: First, given the wild ...
    • Structural basis for the dominant or recessive character of GLIALCAM mutations found in leukodystrophies 

      Elorza Vidal, Xabier; Xicoy Espaulella, Efren; Pla Casillanis, Adrià; Alonso Gardón, Marta; Gaitán Peñas, Héctor; Engel Pizcueta, Carolyn; Fernández Recio, Juan; Estévez, Raúl (Oxford University Press, 2020-04)
      Article
      Accés obert
      Megalencephalic leukoencephalopathy with subcortical cysts (MLC) is a type of leukodystrophy characterized by white matter edema, and it is caused mainly by recessive mutations in MLC1 and GLIALCAM genes. These variants ...