Computational strategies to model the interaction and the reactivity of biologically-relevant transition metal complexes

Transition metal atoms possess the unique capacity to induce significant changes in the electronic structure of their ligands, often culminating in substantial modification of their chemical behavior, and this ability explains well their evolutionary incorporation into the living matter. Exactly this complexity of metal atom behaviours on the electronic level is the reason of various quantum chemistry strategies developed for their description. On the other hand, the application of quantum chemistry methodologies for gaining a comprehensive understanding of the interaction between metal and biological matter can only be approached through adequate modelling of the chemical phenomena in object, sometimes also requiring the support of classical or semiempirical computational methods. This minireview features the tactics developed in our group for analyzing the modus operandi of “transition metals in biology” in various settings: in the active sites of proteins, in the physiological solutions, and incorporated in metallodrug scaffolds.