Density Functional Theory has made the study of biomaterials feasible in the past years leading to better understanding of causes and possible treatments of related pathologies. Although it has been successfully applied in many fields, it has not yet consistently found its way into the field of pathological calcifications. An overview will be given of the studies where this technique has been applied in order to outline the important contributions that it can bring in the field of biomineralization. More specifically, studies on DFT calcifications from calcium oxalates and calcium phosphates, with relevance to bone formation and kidney stones, will be reviewed. Finally, a short outlook on silica mineralization will be presented as well.