Molecular Assembly: molecular modeling and simulations integrated with experimental data are used to define the structure and mechanism of complex molecular machines and large protein aggregates.
Membrane Biophysics: new models and tools are developed to describe realistic biological membranes to study their physico-chemical properties and the interactions with membrane-associated proteins.
Molecular Crowding: molecular dynamics simulations are coupled with NMR measurements to dissect the role of cellular crowding agents on the internal dynamics, hydration and binding of proteins.
Enzymatic Catalysis and Drug Design: quantum chemistry calculations are used to characterize the catalytic mechanism of enzymatic systems. This knowledge is then used for structure-based drug design campaigns aimed at hit identification and in silico hit-to-lead optimization.
Computational Method Development: optimization frameworks for integrating spatial experimental restraints are developed to improve the resolution capabilities of current structural biology approaches. In this contest, multiscale models and schemes are developed to extend the size and time-scale of current molecular simulation of biomolecules.