Life is the result of the chemical activity of molecules, and decoding the molecule structures and their interactions is the key to understand and modulate protein function and biological activities. The Molecular Modeling group aims to investigate biomolecular interactions using computational tools, focusing on the complex food effector systems and their chemoreceptor-mediated interactions. Because of the challenges the food system currently faces, computational tools are essential for developing the next-generation methodology for food design. Using molecular docking, molecular dynamics simulations, pharmacophore modeling, QSAR, machine learning and virtual screening, our group develops predictive models to search and rationally design new ingredients for food reformulation, but also support the development of new therapeutic approaches, with the ultimate goal of improving health and quality of life.