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Computer-Aided Drug Design Lab  

Component: Prof. Giovanni Grazioso, Dr. Enrico Fassi PhD student

The research activity in the field of computational chemistry and computer-aided drug design is focused on the following approaches.
a) Development and application of computational techniques to predict free energies of binding and solvation (metadynamics studies and MM-PBSA calculations on ligand-protein complexes) of new molecules targeting biological systems.
b) Understanding how families of ligands dock into recognition sites of macromolecules.
c) Study of the conformational and energetic properties of small molecules.

These computational techiques are applied to the study of several therapeutical targets, such as PCSK9, beta-lactamases and Atg8.

The research activity of the laboratory results on the pubblications reported on this web page:
https://orcid.org/0000-0002-3261-9356/print

 

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