This work is focused on exploration of capability of zero charged clay minerals kaolinite and pyrophyllite to carry antibacterial chlorhexidine and antifungal nystatin, respectively. Investigation of host-guest interaction was based on force field molecular dynamics which was performed on model surfaces in periodic boundary conditions. Comparison of mean binding energies was used in selection of appropriate matrix and improvement of antibacterial activity was estimated on the basis of available experimental data. Further investigation included calculation of mean square displacements of antimicrobial agents in order to estimate their diffusion over the surface and thus make an estimation of adsorption rate. Finally, differences of guest’s shape were observed on the basis of structural characteristic - radius of gyration.Keywords: molecular dynamics, chlorhexidine, nystatin, kaolinite, pyrophyllite
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