Theoretical Study of biochemical systems

Our research explores the study of inhibitors and the reactivity of bio-inspired metal complexes, aiming to understand and replicate key features of metallo-enzymes. We also focus on the refinement of metallo-enzyme structures and on elucidating the mechanisms that govern their catalytic activity. For that, we used different techniques and methodologies including docking, dynamics, metadynamics, QM and QM/MM calculations.  

For recent example on bio-inpired metal complexes, see : “C-H Bond Activation Mechanism by a High-Valent Dinuclear Copper Complex : Unraveling the effect of a base by a Theoretical Study” Journal of Computational Chemistry, 2025, 46(6), e70070. 

For recent example on metallo-enzymes, see: "Interacions of Phenylalanine Derivatives with Human Tyrosinase: Lessons from Experimental and Theoretical studies" ChemBioChem, 2024, 25(12), e202400235.