Theoretical bioinorganic chemistry

The latest achievements in quantum bioinorganic chemistry - a relatively new area in computational science dealing primarily with the role and function of metal ions in fundamental biological processes – have been expedited both by the method development and by the enormous growth in computational power in the last decade. Thus, techniques involving, for example, density functional theory (DFT) methods enable us to conveniently study systems containing up to 150-200 atoms, while various implicit solvent or QM/MM coupling schemes further improve the quality of model systems and account for the effects of the environment (typically a biomolecule or a bulk of solvent).

Nowadays, calculations not only provide complementary information to experimental data, such as structural details of various intermediates on a reaction pathway, energy profiles of enzymatic reactions, but quite often, they are on the verge of yielding directly observable quantities (e.g., relative kinetic constants, binding constants, spectroscopic parameters, equilibrium distances, pKa values, redox potentials) with reasonable accuracy. Altogether, the computational bioinorganic chemistry is almost an essential tool for providing further insight into life’s fundamental processes, most of which involve metal ions.