Molecular docking's pioneering role in materials science. Metal ion site-preference in fluorapatite

Originally created for biological systems, molecular docking has proven to be useful to predict metal ion binding locations and affinities in materials. By using this novel approach, it was possible to estimate the binding energies of Ca2+, Sr2+, Mn2+, Cu2+ and Pr3+ for two different calcium sites in fluorapatite. The data obtained from the crystal structures of doped fluorapatites showed a good agreement with the docking research. The interpretation of docking results was made easier by combining results from DFT calculations with geometrical analysis of crystal structures of small molecules. Notably, this strategy is more favourable than previously used theoretical approaches due to the computational efficiency and the demonstrated reliability.