Crystallography and computational modeling for the structural investigation of biological macromolecules

Obtaining experimental information about the three-dimensional structure of biological macromolecules is essential in order to understand the molecular mechanisms underlying their functionality, and possibly to design molecules capable of modifying it.
Activities include:
– crystallization and crystal structural solution of proteins of pharmaceutical and bio-technological interest;
– the structural characterization of proteins by electron microscopy in cryogenic conditions and small-angle X-ray scattering.
– the application of the most advanced computational modeling techniques to simulate the functionality of determined structural models or to predict the structure of biological macromolecules not yet resolved or difficult to crystallize;
– the search for synergies between crystallographic methods and computational modeling, in order to complement the experimental data to obtain structural information even in the most difficult cases (flexible proteins, membrane proteins, etc.).
Studies are carried out on the onset of neurodegenerative diseases, the characterization of targets for anti-tumor therapy, bioremediation, carbon dioxide fixation and sustainable generation of energy.
The potential of current crystallographic methods is increased by combining experimental measurements with computational techniques such as molecular dynamics, time series analysis and multivariate analysis.