Computational Biology @ UC


Structural Computational and Chemical Biology Group


The group is involved in multidisciplinary projects centered on three major themes: i) protein-protein, ii) protein-ligand and iii) protein-DNA interactions. We are interested in balancing the development of new computational approaches for structural/energetic understanding of protein-based complexes with the application of these powerful tools to relevant biological targets. To this end, we have expanded from more self-contained approaches of theoretical studies by the establishment of collaborations, both experimental and theoretical, with national and international groups. This enables our work to include combinations of structural and theoretical work with experimental probing of biological systems to deepen our understanding of the systems under study and raising the impact of our work in the field.

site: http://www.moreiralab.com

Core competences

  • Molecular dynamic simulations
  • Protein-protein interfacial residues detection
  • Protein-nucleic acid interfacial residues detection
  • Energetic characterization of interfaces by FEP/MM-PBSA/TI
  • Homology modeling
  • Protein-protein and protein-ligand docking
  • Machine-learning
  • Mutagenesis

Research Interests

  • Developing of new methods to be applied to interfacial detection and docking
  • Structural/energetic characterization of protein-based interactions
  • Characterization and understanding G-protein coupled receptors (GPCRs) binding to G-protein and Arrestins
  • Oligomerization: from the detection of dimer contacts to the construction of the 3D models