At the CompBioLab we investigate through computational modeling many biochemical processes mainly related to enzyme catalysis.

Check out this excellent movie made by Visual13 for the FPdGi award:

Enzymes are the most efficient, specific and selective catalysts known up to date. Despite the enzyme advantages, not all synthetic processes present a natural enzyme to catalyze and accelerate the reactions. Hence, the design of new stable enzymes for those processes where no biocatalyst is known represents a major challenge for protein engineering and a stringent test to understand how natural enzymes work. In addition to that, the ability of designing specific active enzymes is of great interest due to the potential applications in biotechnology, biomedicine and industrial processes.

Y3We aim to design new enzymes for distinct processes important for their potential applications in medicine. We are also exploring the structural basis of improved catalysis achieved by the experimental directed evolution (DE) technique through computational modeling with the final goal of making the computational enzyme design approach comparable to the expensive DE. This project is carried out in collaboration with the group of Prof. K. N. Houk at UCLA.

Dr. Osuna has been awarded a Career Integration Grant (CIG) project (PEOPLE-2013-CIG-630978, PI: Dr. Osuna, TOTAL: 100,000 € (4 years)) to develop the project named DIREVENZYME, and also the I+D MINECO Spanish project SPINENZYMECAT (together with Prof. M. Swart). Recently, she has been awarded a European Research Council – Starting Grant (ERC-StG) project named NetMoDEzyme, PI: Dr. Osuna, TOTAL: 1.5 M€ (5 years).

We also work on the computational exploration of the chemical reactivity and properties of carbon-based materials. This topic is related to Sílvia’s PhD thesis and she has collaborations with the groups of Prof. L. Echegoyen (UTEP), Dr. Y. Yamakoshi (ETH Zurich), Prof. J. M. Poblet (URV), and Prof. N. Martín (UCM).

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