Implementation of mathematical models for the search of similar characteristics and the establishment of active centers in the structure of the interaction of proteins with small molecules SO2, H2S, NO2, NH3

Zolotareva N. V., Evsina E. M.

It offers the implementation of a mathematical model for the search of similar characteristics and the establishment of active centers in the structure of the interaction of proteins with small molecules SO2, H2S, NO2, NH3. The automated system implements several main tasks, each of which performs a number of functions: 1) simplification of work with files during the whole process of modeling of intermolecular interactions; 2) provision of information about active centers in protein structures and targets of small molecules; 3) graphical support in interpreting the results, which simplifies the analysis of numerical data. The automated system developed in the framework of this work is integrated with the database. As DBMS we used non-commercial software FireBird 3.0, freely distributed on the Internet, FireBird 3.0 runs on many operating systems, including Windows. The use of quantum chemical apparatus in solving chemical and environmental problems can provide a serious mathematical basis for the formation of calculations, as the mechanisms of the processes, and the basis for the creation of antidotes to various toxic substances. Considered the stages of formation of models of interaction on the example of small molecules, the algorithm of calculation of the main indicators and criteria for the selection of optimal configurations can be used to solve environmental and chemical challenges and implemented into the system of environmental risk analysis.

Keywords:mathematical model, database, interaction models, chemical and environmental problems, calculation algorithm.