Algebraic Approach in Molecular Modeling

The presence of a number of open problems in the fields of chemistry, physics, and biology suggests the need to find new approaches, tools, and methods for researching the original properties of organic and inorganic substances. Computer molecular modeling is the basis of many experimental studies is the use. For this time, a lot of special software systems were created. They were successfully used in such diverse areas as medicine, bioinformatics, pharmacology, materials science, and nanotechnology. But, despite a large amount of existing software, new discoveries and challenges in the field of molecular and, in particular, biomolecular modeling provoke the need to develop new methods and tools. In particular, there is a need to develop new algorithms for the use of a quantum-chemical apparatus for the analysis, first of all, of intermolecular interactions, which are the basis for modeling bioactive molecules and materials. One of these approaches is the algebraic approach proposed by the authors. The algebraic approach is based on behavior algebra and the theory of interaction between agents and environments. The article describes the construction of a tool for the study of molecular interactions, which is based on the formalism of behavior algebra and insertion modeling. Representation of the structure of substances at the level of their electronic structure, modeling of the interaction of organic and inorganic substances at the level of quantum-chemical mechanisms of interaction using an algebraic approach allows for solving open issues in natural sciences. In particular, it allows for studying the properties of substances, cell-virus interaction, radiation therapy, etc.