Computer modelling of collagen protein zinc and selenium organic forms

This article presents the results of research aimed at developing a theoretical computer model of organic forms of zinc, selenium and their interaction with collagen matrix. Collagen was chosen as an organic carrier. Quantum chemical, semiempirical and molecular dynamic methods were used to study changes in molecular properties and to perform quantum mechanical modeling of atomic structures using HyperChem v8.0 software. Molecular structures of organic forms of trace elements with amino acids were designed and optimized geometrically. The present study considers different variants and combinations of zinc and selenium compounds with four amino acids most commonly found in collagen. The correctness of geometric optimization, potential energy minimization and balanced energy properties of the system were evaluated based on the total energy of the components. The results obtained indicate potential interaction of trace elements with collagen amino acids.