The research of Francesco Buda is focused on the application and development of state-of-the-art computational physics and chemistry tools to investigate molecular mechanisms in protein and protein aggregates.

Computational modeling is nowadays an important tool complementary to experiment in characterizing complex systems at a microscopic level. Our research is focused on the application and development of state-of-the-art computational physics and chemistry tools to investigate molecular mechanisms in protein and protein aggregates. A long-term goal is to employ biological principles in producing synthetic devices on the nanometer scale. We are also interested in enzyme catalyzed oxidation reactions that are industrially and pharmacologically relevant. The Computational methods mainly used in our group include: Density Functional Theory, Car-Parrinello ab-initio molecular dynamics, Classical force-field Molecular Dynamics, and Hybrid Quantum-Mechanics Molecular-Mechanics (QM-MM) methods.