We are interested in the design of new inhibitors for specific proteins, namely trypsin, a digestive enzyme, and b_factor XIIa, a blood coagulation enzyme. To be able to achieve this, it is necessary to have a good understanding of enzyme-inhibitor interactions; simulations on the trypsin:PTI complex are being carried out for this purpose hoping to find out quantitative details on the binding interactions responsible for the stability of the referred complex.

We suspect that cyclodextrines can be used for the micro-encapsulationof polyazamacrocycles of lanthanides, providing an alternative mechanism for MRI whereby the proton relaxation rates and the biodistribution of the shift reagents could be altered in vivo. Molecular dynamics simulations as well as ab initio calculations are being performed to find out whether that is indeed so.

An interesting linear correlation between the pKa of different organic acids and the composition of water-alcohol mixtures has been observed recently. Appropriate molecular models and theoretical methods are being used to simulate the behaviour of these organic acids in the same solvents in order to gain some insight on the effect of their solvation.

Some snake venoms can act in the haemostatic system of a victim inducing factor X, prothrombin and the platelet activation besides having thrombin-like activity. Some animals are naturally resistant to haemorrhagic venoms and present neutralizing proteins in their sera. The anti-haemorrhagic proteins seem to have no action on either venom serine proteinases or non-venom enzymes. We would like to find out what, how and why causes some animals' resistance to snake bite in the hope to contribute to an effective snake bite antidote.