The problem of chemical elements interaction with biological active compounds is well known. Effects with proteins seem to be particularly important for biochemical activity. Pyrrole rings binding with ferrous in the hem particle or magnesium in the chlorophyll are the best known examples. The several representants of cytochrome family included in the low-particle proteins bonded with iron. In structure of cytochrome oxidase the double iron and copper molecules are incorporated, which are responsible together for electrons’ transport into oxygen particle.

Application possibilities of advanced calculation techniques for research of chemical mechanisms of several metals incorporation into biological compounds are presented. The example of biologically important interaction may be binding of selected metal particles with hydroxyapatite in the bones and teeth tissues. Presuming the HYPERCHEM programme the number of metals particles that potentially are able to replace the labile part of hydroxyapatite which is Ca(OH)₂ were listed. The probable influence of those changes on the metabolic processes were also described.

The longer human live the more number of diseases connected with this phenomena grows. The Alzheimer’s disease is well illustrating this problem example, focusing attention of researchers. The most characteristic neuropathological change in brain is appearing of amyloid chains called senile plaques. The main compound of those structures is beta-amyloid, released from APP (amyloid precursor protein). Both of them belong to metals binding proteins class using the histidine ends. Process of copper and iron incorporation is connected with oxidation and reduction reactions which can result in oxidation stress often observed in the course of Alzheimer’s disease. Zinc and aluminum presence is important for peptide structure on the way of increasing aggregation.

Presented problems illustrate possibilities of connecting the advanced computer techniques with the chemical structure of compounds which may implicate changes in their biological activities.