abstracts - Институт катализа им. Г.К. Борескова

PL-1“nucleophily”, “electrophily”, dipole moment, etc. The methods of quantum chemistrybecome the background for the present-day quantitative research in the field of molecularnature of enzymatic catalysis. The methods of bioinformatics afford one to reveal the mostessential moiety of the protein molecule, forming the catalytic site, as well as to identify thegroup of atoms, the quantum-chemical description of which afford the study of the reactionelementary acts. The methods of quantum mechanics and the sets of programs for quantumchemistry, based on them, afford the adequate description of the processes of chemicalactivation of molecules and the pathway from substrate to product with participation ofenzyme catalytic groups. The quantum – chemical calculations, based on the use offundamental equations and fundamental constants, are the extremely objective criteria inchoosing the reaction mechanism.The quantum-chemical calculations of reaction mechanisms are discussed by the exampleof some “typical” catalytic sites.8