Protein folding is now considered a mature field of research, within the broader area of biological physics, where the next 50 years promise to be as exciting as the last. For many years this research field was boosted by one of the most difficult and challenging questions in fundamental science ‘How do proteins fold so fast into their native (i.e. biologically active) structure?’ However, the recognition that partially folded proteins can be fatal due to their propensity to aggregate into amyloids, and the association of the latter with a plethora of debilitating diseases (e.g. Alzheimer’s disease, Parkinson’s disease and type II diabetes just to mention a few examples) disclosed a non-academic dimension of the folding problem, actually projecting it into the domain of the health sciences, and providing it societal impact.

During the last five years my group has been developing two complementary lines of research on theoretical protein folding and aggregation. One is focused on protein folding physics, with emphasis on knotted proteins, while the other explores the mechanisms of protein misfolding and aggregation in a disease-related context, i.e., it focuses on the aggregation mechanism of model systems, which are the causing agents of important pathologies.

From a methodological standpoint a significant part of our work is based on structured-based models (i.e. simplified representations of the interaction potential, protein structure, or both) combined with Monte Carlo (MC) or Molecular Dynamics (MD) simulation protocols. These models allow for an accurate exploration of folding thermodynamics (i.e. equilibrium sampling) and folding kinetics, a task that is still not possible to accomplish in the scope of classical MD using physics-based force fields. Specific problems in my research agenda also require the use of a multi-scale, integrative approach where the longer timescales are attained with coarse-grained folding simulations and the shorter timescales are explored via classical MD.

• Biological Physics
• Biomolecular Processes
• Protein Folding
• Protein Aggregation
• Knotted Proteins
• Monte Carlo
• Molecular Dynamics
• Statistical Physics
• Computational Physics