Ognichenko L. A concept of the molecular informational field and its applications for the solution of structure- property tasks for organic compounds

Subject of investigation: is the concept of molecular informational field. The aim of investigation: is development of the concept of molecular informational field, analysis its effective and applications for solution of tasks of organic chemistry. Methods of investigation and appliances: computer-based modelling. Theoretical results and their novelty: the new concept on the molecular informational field, which is based on description and analysis of the space structuring around molecules, was developed. There are different weighting schemes for generating scalar and vector informational fields suggested. The technique of account of equiinformational shell reflecting the form of molecules was developed. The chirality informational field describing the ability of chiral molecules to dissymmetrize surrounding space was developed. It was offered the "host -guest" complementary binding evaluating schemes by the complementary informational fields. The new approaches for the quantitative estimation of molecular similarity/ dissimilarity were developed. The model of vector informational field of potential H-bonds was developed. Practical results and novelty: It is revealed, that ? -аminoacid informational influence on surrounding space correlates with their indispensability, this fact reflects an informational role ? -аminoacids at early stages of abiogenesis. Is shown, that the important factor, influencing on steroid affinity to corticosteroid- and testosterone binding globulins, is the possible formation of intermolecular H-bonds; the most adequate models describing interaction 1,4-benzodiazepin-2- ones and GABAA receptors are constructed on the basis of parameters both scalar, and vector informational fields of distribution of atom weights and refractions; lanthanide (III) ?- diketonates luminescence intensity can be appreciated on the basis of the characteristics of potential, gradient and divergence of scalar informational fields weighed by lipophilicity. It is revealed, that the positive ("right")and negative ("left") areas of potential of an chirality informational field completely compensate each other only for achiral molecules. The potential of an chirality informational field has a constant mark for enantiomeres with axial symmetry: (+) for "right" and (-) for "left" stereoisomeres. Subject and rate of introducing: use of work results in scientific-educative practice. Effectiveness of introducing: ensures by application of more perfect methods of searching structure - property relationship. Field of application: chemistry, medicine.