A combination of experiment and theory has been used to assess the potential use of the zeolite BEA as a drug delivery agent. Molecular dynamics (MD) has been used to examine the diffusion of two different drug molecules, salbutamol and theophylline, inside the zeolite BEA. MD shows that the two molecules display different diffusion behaviour, with the salbutamol molecule able to diffuse more freely than theophylline within the internal channel system of the zeolite . Several experimental techniques have been used to investigate the loading and release of the drug molecules from the BEA host . The results obtained support the observations from the modelling and suggest that modelling has an important role to play in screening zeolite –drug combinations prior to experimental investigation.