Welcome to the Cavasotto Group

Computational Chemistry and Drug Design

Our research area encompasses biomolecular simulation and modelling, and rational drug design. Our group develops and applies computational methods to study molecular interactions in biological systems, and uses this knowledge to design molecules which modulate targets of pharmaceutical relevance, in close multi-disciplinary collaboration with experimental researchers. We are especially interested in accounting for receptor flexibility in computer-aided drug discovery, and quantum mechanical calculations in biomolecuar systems. To achieve our goals we use molecular dynamics simulations, binding free energy calculation, quantum mechanical methods, comparative modelling, high-throughput docking and chemoinformatics tools. We benefit highly from our computational resources which include high-performance computing, GPU clusters, and state-of-the-art visualization tools.