Table of contents

The general strategy of the molecular simulation of biological receptors and their interaction with ligands is considered. The procedures for construction of 3D protein models, molecular docking, evaluation of model quality, determination of the free energy of protein binding with ligands are discussed. The methods of molecular design of new medicaments based on molecular models of biological targets: virtual screening and de novo design, are presented. Examples of the above-listed approaches for the simulation of a number of pharmacologically significant receptors, analysis of receptor–ligand interactions and design of new biologically active organic compounds are given.

Methods for the synthesis of hydrogenated derivatives of 3-aminoisoquinolines and fused systems based on them are considered. The chemical properties of these compounds are analyzed, in particular, reactions with electrophilic and nucleophilic agents, oxidation and reduction.

Published data on controlled synthesis of macromolecules using nitroxide radicals, formed in situ during polymerization, as polymer chain growth regulators are systematized and generalized. The attention is focused on the mechanism of polymer chain growth control during reversibly inhibited radical homopolymerization and the effect of structure of precursors and regulating additives on the polymerization kinetics of monomers of different nature and the molecular-mass characteristics of the polymers thus formed. The key methods for generation of nitroxide radicals directly during polymerization are considered. The prospects for development and practical use of these approaches for the synthesis of new polymeric materials are evaluated.

The problems of predicting not yet synthesized intermetallic compounds are discussed. It is noted that the use of classical physicochemical analysis in the study of multicomponent metallic systems is faced with the complexity of presenting multidimensional phase diagrams. One way of predicting new intermetallics with specified properties is the use of modern processing technology with application of teaching of image recognition by the computer. The algorithms used most often in these methods are briefly considered and the efficiency of their use for predicting new compounds is demonstrated.