About Me

I am a PhD researcher in Physical Chemistry (Theoretical) at the University of Campinas (UNICAMP), Brazil. My research sits at the intersection of quantum chemistry and classical molecular simulation, with a focus on understanding how enzymes achieve their remarkable catalytic efficiency at the atomic level.

My doctoral work investigates the catalytic mechanism of glycoside hydrolase (GH6) family cellulases — specifically Humicola insolens Cel6A (HiCel6A) — using QM/MM simulations, enhanced sampling, and free-energy methods. This includes characterising the two-step inverting mechanism, the role of active-site loops in substrate recognition, and the functional consequences of catalytic residue mutations (D405N, D416A).

Research interests

• QM/MM simulations of enzyme active sites (pDynamo3, AMBER/DFTB3)
• Free-energy calculations: umbrella sampling, metadynamics, 2D PES scanning
• Molecular dynamics of glycoside hydrolase enzymes (GH6 cellulases, CAZymes)
• Loop dynamics, conformational transitions, and substrate recognition

Computational toolkit

AMBER · GROMACS · pDynamo3 · CHARMM36 · cpptraj · PyMOL · EasyHybrid · CHARMM-GUI · Python · HPC/SLURM

This website presents my publications, talks, research projects, and CV, and serves as a central hub for my academic activities.

📍 Currently based in Campinas, Brazil.