Molecular modelling and bioinformatics

Small model systems Our group has a long trajectory in the study of small model systems of biological relevance, such as nucleobase complexes, drugs, isolated complexes of amino acids, and stacked or hydrogen-bonded complexes. The study of these simple systems can shed light on the behaviour of much more complex biological molecules. Almost a decade ago, we recognised that these studies were simple in the gas phase but very difficult in aqueous solution, thereby hampering the application of the information obtained to the biological scenario. This led us to develop methods to describe this behaviour in solution, some of which are considered ‘state-of-the-art’ in the field, and to develop approaches for the accurate representation of molecular interactions.