Computational investigation of phenylalanine binding to a supramolecular receptor using density functional theory

The aim of this thesis is to investigate the binding of phenylalanine to a selected supramolecular receptor using density functional theory. Possible geometries of the receptor–phenylalanine complex will be examined. The hydrogen bonding, interactions involving the aromatic ring of phenylalanine and solvent effects. Binding energetics and changes in the electronic properties of the receptor upon complex formation will also be analyzed for selected structures.