Application of computer technologies in investigation of spatial structure of peptide molecules

In this work the possibilities of the theoretical study of the spatial molecular structure using a computer technology advances are demonstrated on the example of the atypical opioid peptides - hemorphins. The calculations of the conformational profiles of these molecules were carried out by the theoretical conformational analysis method, the electronic structure of the conformations was investigated by quantum-chemical method, the molecular dynamics of peptide molecules was investigated using the demo version of HyperChem program. On the base received results and data of biological testing the computer modeling and the comparison of the putative bioactive conformations of the investigated peptide molecules were conducted. The characteristics of the active center of hemorphins were assessed independently.