CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Structure of software for modeling intermolecular interaction of cell membrane with toxicants in the search for antidotes

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Zharkikh Lesya I. Structure of software for modeling intermolecular interaction of cell membrane with toxicants in the search for antidotes // Caspian journal : management and high technologies. — 2019. — №3. — pp. 82-94.

Zharkikh Lesya I. - Cand. Sci. (Engineering), Associate Professor, Astrakhan State University, lesy_g@mail.ru

The structure of the software for the process of modeling intermolecular interaction of the cell membrane with toxicants and for testing the effectiveness of the proposed antidotes is proposed. The stages of simulation of interactions between molecules and the search for antidotes to toxic effects are described. Diagrams of each stage of the software are presented. The algorithms of modules and programs of the system are described and the results of the visualization program are illustrated. The proposed database for storing the results of modeling molecular interactions, the structure and composition of cell membranes, Z-matrices for molecules identified and blocked the active sites of the components of cell membranes and is found antidotes to this toxicant. Computer development will significantly reduce the time of the experiment, simulate a full-scale experiment, analyze and verify the adequacy of mathematical modeling on known intermolecular interactions. The results provide an opportunity to search for a wide range of antidotes for various toxicants.

Key words: межмолекулярное взаимодействие, алгоритм, программное обеспечение, база данных, квантово-химические расчеты, квантово-химический программный комплекс, токсикант, антидот, intermolecular interaction, algorithm, software, database, quantum chemical calculat