In Silico Engineering of therapeutic Enzymes

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Computational models for optimized enzymes with enchanced properties that are developed for therapeutic purposes.

Many human pathologies are associated with dysfunctional enzyme activity, therefore the optimization of their activity has large potential to be applied in the development of enzyme-based therapies, improving the safety profile, efficiency and speeding up development.

PELE is the state of the art software developed at BSC for sampling the interactions of enzymes and their ligands.


  • To extend the application of PELE software to the optimization of enzymes, with a promising outcome for human disease therapies.

Problem to Solve

Many monogenic pathologies affecting humans are directly caused by the absence or the dysfunction of a particular enzyme. In most cases, the mutation(s) affecting the gene and therefore causing enzyme underperformace vary among patients, thus complicating the development of suitable therapies.

One of the most promising therapeutic approaches for these type of pathologies is the so-called “enzyme-replacement therapy” (ERT), for which the defective enzyme is administered as a therapeutic entity. In order to maximize the efficacy of ERT, the enzymes have to be optimized for their activity, stability and substrate specificity.


PELE-e is a state of the art software application for sampling the interactions of proteins (enzymes) and their ligands, which are the substrates that the enzymes act on.

Level of Innovation

PELE-e represents a significant breakthrough in the computational modelling of protein dynamics and in mapping protein-ligand interactions.

Enzyme replacement therapy is a validated strategy to be applied for the treatment of mongenic disases, usually with orphan status. Thus, the potential impact of an improved therapeutic enzyme would be very high and appealing.


PhD, project leader. Technology Transfer Office department

Robert Soliva

PhD, Supervisor and technology developer. EAPM group in the LifeScience department

Victor Guallar Tasies

Barcelona Supercomputing Center

Project leader

Technology Transfer Manager

Anna Escoda

PhD, EAPM group in the LifeScience department

Jorge Estrada

Barcelona Supercomputing Center

Research Project Manager

Ezequiel Mas del Molino


Founder & CSO

Tamara Maes


Scientific Area

Biochemistry and Molecular biology

Business area


Research center

Barcelona Supercomputing Center