M. A. Grishina

A Method for Multiconformational Modeling of the Three‐Dimensional Shape of a Molecule

A method for multiconformational modeling of the three‐dimensional shape of a molecule is proposed that includes search for conformers, their optimum superposition, and analysis of spatial features of the resulting structure. The method allows one to determine features of various molecular conformations of compounds under study, to assess the contributions of conformers to particular properties of the substance, to evaluate the space occupied by the molecule, and to compare the average size of the multiconformational model of the molecule with the sizes of the most stable conformations. The potentials of the model are illustrated by density calculations for 137 organic liquids.

Genetic Algorithm for Predicting Structures and Properties of Molecular Aggregates in Organic Substances

A genetic algorithm for predicting the structures and properties of molecular aggregates in organic substances is proposed. It has been used for modeling the most probable dimers and trimers existing in 137 organic liquids. It has been shown that the geometric and energetic features of modeled aggregates agree with known data. The energy of aggregation correlates with the enthalpy of evaporation of substances. The dependence of the energetic and geometric features of aggregates on the chemical nature of their constituent molecules is discussed.

Multiconformational Method for Analyzing the Biological Activity of Molecular Structures

A multiconformational method for analyzing the biological activity of compounds is proposed that combines conformer search algorithms and a 3D‐QSAR receptor modeling procedure. The method allows one to find high‐activity and low‐activity conformers and determine the receptor shape. The biological activity of a substance is determined as a superposition of the activities of its conformers with allowance for their proportions in the substance. Agreement between calculated and experimental conformations and between calculated and experimental biological activities pIC50%) is demonstrated by the example of agonists of the 5‐HT1A receptor.