By Institute for Advanced Chemistry of Catalonia (IQAC-CSIC)
The Theoretical and Computational Chemistry (QTC) Group explores the behavior and properties of molecules to understand and predict their reactivity, dynamics, and function. We employ a diverse set of multiscale approaches—including quantum chemistry, all-atom molecular dynamics, and coarse-grained simulations—to connect electronic structure with macroscopic behavior. To complement these methods, we integrate deep learning to improve the modeling of complex molecular systems. Our research lines cover the following topics: - Modeling of biomolecular structure, dynamics, and mechanisms: nucleic acids, proteins, GPCRs, and intrinsically disordered proteins. - Electronic structure calculations and chemical bond analysis for the study of reaction mechanisms, photochemistry, and molecular switches. - Digital chemistry and artificial intelligence. - Ligand and protein design: simulations of ligand–target recognition and binding in lipid–protein and small molecule–target systems.
