Strategic Research

Electronic and Atomic Protein Modelling (EAPM)

The EAPM group develops and applies software into research projects, mainly covering two fields:

  •  Protein engineering for the biotecnological industry
  •  Drug design

For this purpose, we use several simulation protocols and algorithms, which include hybrid Quantum Mechanics (QM/ MM), and Monte Carlo methods combined with protein structure prediction techniques. Recent applications in the first field have focused in the oxido-reductase engineering, like peroxidases, in collaboration with international companies as Novozymes. On interaction mechanisms and drug design, one of the latest works, with the company AstraZeneca, has focused on the receptors for nuclear hormones.


Main projects

  • 1.

    PELE Software development

    This project, funded by the European Research Council (ERC), has developed one of the best applications for the study of coupling of drugs with proteins. See, for example: Structure, 23: 2280-2290 (2015) or PELE's public server:

  • 2.


    In the context of the INDOX European Project, we have developed technology to modify enzymes and make them reactive to differen substrate. See, for example: ACS Catal, 6:1624-1629 (2016)



Bioinformatics expertise:

Group Leader:

Victor Guallar