Quantumchemicalmodellingintheresearchofmolecularmechanisms of enzymatic catalysis

The advantages and disadvantages of various The advantages and disadvantages of various methods of theoretical modelling of mechanisms of enzy- methods of theoretical modelling of mechanisms of enzy- matic reactions based on quantum theory are discussed. matic reactions based on quantum theory are discussed. Molecular mechanical, quantum mechanical and hybrid Molecular mechanical, quantum mechanical and hybrid approaches are considered. Detailed analysis is performed approaches are considered. Detailed analysis is performed in relation to a superfamily of enzymes, serine hydrolases, in relation to a superfamily of enzymes, serine hydrolases, which include cholinesterases playing a crucial role in which include cholinesterases playing a crucial role in higher nervous activity. As another example, the results of higher nervous activity. As another example, the results of modelling of enzymatic hydrolysis of nucleoside phosphates modelling of enzymatic hydrolysis of nucleoside phosphates are considered. The bibliography includes 177 references are considered. The bibliography includes 177 references..