Quantum Mechanics/Molecular Mechanics (QM/MM)
Molecular Dynamics (MD)
Development of genetic tools
Development of enzymes for the biosynthesis of biodegradable polyesters.
The research in the Rational Protein Engineering (RPE) group is focused in the design of enzymes with increased activities, new specificities and improved selectivities. Computational biochemistry methods, which include Molecular Docking, Molecular Dynamics and Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are employed using our developed protocols in the study of enzyme binding, catalysis and dynamics and in the design of new variant enzymes with the desired properties.
Improved enzymatic process for the synthesis of aliphatic polyester
Improved process of aliphatic polyesters synthesis (polycaprolactone or PCL and polycaprolactone-polyethylene glycol or PCL-PEG) through engineered variants of a non-immobilized enzyme