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Molecular simulation and personalized medicine

Dott. Angelo Felline (Dep. of Life Sciences, Unimore)


Schedule: April-May 2022


- Principles of protein structure:

secondary and supersecondary structures and selected examples of protein architectures and folds.

- Bioinformatics approaches to secondary and tertiary structure predictions:

methods of secondary structure predictions; comparative modeling approaches to 3D structure predictions;

methods for quality assessment of protein structures.

- Molecular Dynamics: protein motions;

molecular mechanics force fields and molecular dynamics simulations;

molecular dynamics analysis.

- Structural communication in protein systems:

graph theory-based approaches applied to protein structures to investigate allosteric communication in functionally different states and mutational effects on protein stability.

- Structure prediction of protein-protein and ligand-protein complexes:

search for small molecules for targeted therapy by structure-based virtual screening.

- Analysis of selected drug-target complexes employed in precision medicine.