Studying the processes of model formation in the interaction of cleaner and pollutant molecules using the example of hydrogen sulfide and asparagine

The article examines the processes of model formation in the interaction of cleaner and pollutant molecules using the example of hydrogen sulfide and asparagine, and emphasizes the importance of computer modeling in the development of effective cleaning methods. The study is aimed at the molecular interaction between asparagine and hydrogen sulfide, conducted using the semi-empirical PM3 method. The aim of the study was to identify active atoms in the structure of asparagine, with which hydrogen sulfide molecules can interact, leading to the formation of compounds with sufficient strength. The research was carried out using quantum chemical calculations of energy-optimized structures of individual molecules and their interactions. The search for the minimum total energy was carried out for all independent geometric parameters in the process of complete optimization of the geometry of the molecule. The results of calculations of the main charge, energy and geometric parameters are presented. The scheme of the active atoms of the asparagine molecule in relation to hydrogen sulfide, obtained on the basis of quantum chemical studies, is presented. The rules used made it possible to identify real-life adsorption complexes among the many simulated ones. The findings provide new perspectives for understanding the implications of this interaction in the context of medical and environmental research.

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