From computational modeling to experimental application
The summer school in the Rational Protein Engineering group is focused in the rational design of enzymes with increased activities, new specificities and improved selectivities. Our expertise in computational enzymology is employed in the study of enzyme binding, homology modelling, catalysis and dynamics.
- Studies of catalytic mechanisms using Quantum Mechanics/Molecular Mechanics (QM/MM) method
- Computational guided mutagenesis
- Integration of computational predictions with experimental validation
- Development of molecular mechanics parameters for complex enzymatic systems
- Molecular docking and molecular dynamics