Molecular Modelling in the study of foods and drugs

The course will provide an updated overview of the modeling and simulation techniques available for the study of macromolecular components of foods and the interaction of bioactive ligands with macromolecular targets. The course will be focused on the key role played by molecular interactions in regulating the bioactivity of functional (macro)molecules in cellular processes. To this end, a brief overview of the computational techniques available for the analysis of molecular interactions will be made. Attention will then be paid to structure-based techniques, covering both ligand-based and target-based computational approaches. The need to account for dynamical effects in the definition of conformational ensembles will be covered with molecular dynamics simulations. Understanding of the energetics associated with molecular processes will be made through strategies aimed at prediction of free energy changes. Finally, the course will give an overview of advances simulation techniques. The physical rules that underly the different methods will be complemented with representative examples showing the range of potential applications in food sciences, which will be supplemented with practical hands-on sessions.

Molecular interactions and bioactivity.
Database for biomolecular simulation
Methods in molecular modeling and simulation
Ligand-based techniques: QSAR and 3D-QSAR
Docking: Ligand-protein and protein-protein
Molecular dynamics
Free energy calculations
Advanced simulation methods