This is an ecosystem built on a series of state-of-the-art computational methods (ranging from classical to quantum-classical molecular dynamics simulations, and in silico drug design tools), relying on a team of experienced researchers which can supply the technical and biophysical support to study the mechanism of pathogens infections and to design small molecules to contrast them. The synergic application of all-atom simulations with experimental approaches can enrich the interpretation of experimental results (e.g., capturing biologically relevant structures hidden within the low-resolution density regions of cryo-EM maps) and aid the discover of innovative therapeutic strategies (e.g., by unravelling specific mechanistic facets of bacterial or viral proteins mediating the infection).

📍 The “Simulation Tools” facility is located in Area Science Park.

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