Research interests
Protein structure-dynamics-function relationships, studied by computational techniques. In particular:
• the use of large-scale molecular dynamics simulations and related techniques for the study
of biomolecular dynamics at the atomic level tailored to unravel the functional mechanism of
proteins and other biological macromolecules and complexes.
• the use of reduced dimensionality methods not only to analyse molecular dynamics simulation
trajectories but also to develop novel simulation techniques tailored at enhancing simulation
efficiency.
• the use of molecular dynamics simulations and related techniques in the elucidation and refinement of macromolecular structures based on experimental data (x-ray, NMR, EM).
• development and application of alternative simulation approaches, like the CONCOORD method, to address questions that because of size and/or timescale issues are not accessible by conventional molecular dynamics simulations.