Computer biochemistry and molecular technology of the underwater biosensor creation: study of the natural chemical substance population

This work is devoted to the computer study of common chemical features of the natural chemical substance population of several hundred natural neuropeptides and some related substances, in particular specific chemical groups and the interaction of these ligands with sensor structures under underwater conditions. The amino acid residue content of neuropeptides is analyzed. A new method for grouping endogenous oligopeptides into structural families is suggested. Compared to proteins, it is shown that the oligopeptides contain a greater number of positively charged and cyclic radicals. We study the spatial configuration of these molecules, which could give insight into the common features of the mutual arrangement of functionally important radicals in molecules with similar functional properties. Several hundred conformations were found for each molecule. The comparison of their potential energy and distances between fixed chemical radicals permitted to find such structures, which were responsible for the interaction with receptors or biosensors, and to describe the structure-function relationship that was agree with biological experimental data.