Computational investigations of bioinorganic complexes: The case of calcium, gold and platinum ions

Metals play an important role in many biological systems, not to mention that their use in the formulation of drugs with novel modes of action has boosted the investigations aimed at elucidating their reaction mechanisms. At variance with carbon-based (or purely organic) molecules which nowadays may be described rather satisfactorily with molecular mechanics, molecules involving metals cannot do without a proper quantum mechanical treatment of the metal atoms. For this reason, in the last years we have been investigating a wealth of methods ranging from pure quantum mechanical ones to multilayered approaches which allow the calculation of detailed information related to the structure, the dynamics and the reaction mechanisms of metal-based biomolecules or drugs.