Hybrid methods

Hybrid methods

Bridging the resolution gap with hybrid methods
Protein modeling

Protein modeling

Modeling protein structures and their interactions
Multiscale dynamics

Multiscale dynamics

Exploring the macromolecular biomachines dynamics
Drug Discovery

Drug Discovery

Computer-aided rational drug design and discovery

MODELING

Predict how two or more proteins can interact from its individual unbound components can reveal new insights in the basic principles of molecular recognition. Moreover, the better understanding of protein-protein interactions can be useful for structure-based drug design and other applications. Our research interests include the development of tools to address this otherwise high demanding computational problem. Our first approximation, FRODOCK, is focused on an initial stage exhaustive docking. This stage generates many potential predictions which will be then refined in a second scoring step. Please check the FRODOCK web site for details