Features of molecular system transformation technique program realization

The paper provides the analysis of molecular system model transformation problem with respect to any element of this system, where the molecular system (MS) is understood as a formalized computer representation of the geometric coordinates of the atoms in a molecule. The analysis has demonstrated that the existing software used to simulate molecular interaction does not enable MS transformation. At the same time, MS transformation becomes more complex as the number of elements in the system increases. A new technique of MS transformation based on converting MS into a molecular graph is proposed, where the transformation is understood as a graph rearrangement with respect to a new vertex. The necessity of automating the process of analysis and processing of the formalized representation of the transformed MS is substantiated. In addition, the algorithm of the program module based on the transformation technique is described. The demonstration of the developed software product using the example of transformation of methionine molecule is given, the molecular graph and formalized computer representation of the obtained MS are presented. The software product helps to save a formalized computer representation of the transformed molecule structure. Repeated use of the methionine molecule structure representation transformed earlier will further improve efficiency and speed in modeling the interaction of methionine with other molecular systems.

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