Application of computer programms in investigation of spatial structure of biomolecules

Abstract

The possibilities of the theoretical study of the spatial structure of biomolecules using a computer technology advances are demonstrated on the example of the peptide T that can be therapeutically effective at patients with AIDS. The calculations of the conformational profiles of this molecule were carried out by the theoretical conformational analysis method. With using of a semiempirical quantum mechanical method the basic electronic characteristics of a peptide Т are established. The conducted research has allowed to explain distinctions of two conformations corresponding to a spatial organization of this molecule, and also to predict the realization any of them