Strategic Research

Theoretical Chemistry, Modelling and Molecular Engineering (QTMEM)

Billions of years of evolution have made enzymes superb catalysts capable of accelerating reactions by several orders of magnitude. The underlying physical principles of their extraordinary catalytic power still remains highly debated, which makes the alternation of natural enzyme activities towards synthetically useful targets a tremendous challenge for modern chemical biology. The routine design of enzymes will, however, have large socio-economic benefits, as because of the enzymatic advantages the production costs of many drugs will be reduced and will allow industries to use environmentally friendly alternatives. The goal of this line of research is to investigate through computational modeling many biochemical processes mainly related to enzyme catalysis, and to develop a new computational protocol for making the routine design of proficient enzymes possible. Current computational and experimental approaches are able to confer natural enzymes new functionalities but are economically unviable and the catalytic efficiencies lag far behind their natural counterparts. We apply network models to reduce the complexity of the enzyme design paradigm and completely reformulate previous computational design approaches.

Research Lines:

Main projects

  • 1.

    Network models for the computational design of proficient enzymes

    ERC Starting Grant NETMODEZYME 2015- StG-679001

  • 2.

    Computational exploration of directed evolution rules for tunning enzymatic activities

    Career Integration Grant (CIG) DIREVENZYME 2013-CIG-630978



Bioinformatics expertise:

Group Leader:

Sílvia Osuna

Bioinformatics services offered

  • Computational design of enzymes for synthetically relevant targets