Computer modeling helps us to solve the problem of the investigating of structure-functional organization of the peptide molecules. This work is devoted to study the spatial organization and conformational possibilities of the glyproline tetrapeptide molecule Gly-Pro-Arg-Pro. The calculations were carried out by the method of theoretical conformational analysis and a special computer program. Using this glyproline peptides of the human body, you can create new and effective drugs.The potential energy of the each molecule was chosen as the sum of the non-valent, electrostatic and torsional interaction energies and the energy of hydrogen bonds. The low-energy conformations of these molecules, the dihedral angles of the backbone and side chains of the amino acid residues of the tetrapeptides, and the energies of intra- and inter-residual interactions were determined. It is revealed that low energy conformations of this molecules have the folded and half-folded type of backbone. These forms bring parts of the backbone and the side chains of the amino acids together, and they result in convenient interactions.
conformation, tetrapeptide, molecule, analogue, structure
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