Investigations of enzyme-catalysed reactions with combined quantummechanics/molecular mechanics (QM/MM) methods

摘要

Combined quantum mechanics/molecular mechanics (QM/MM or QM-MM)methods are an excellent approach for modelling the mechanisms ofenzyme-catalysed reactions. QM/MM methods allow detailed modelling ofreactions enzymes by coupling quantum chemical calculations on the active sitewith a simpler, empirical 'molecular mechanics' treatment of the rest of theprotein. Possible reaction mechanisms can be compared and catalytic interactionsanalysed. QM/MM calculations can now be carried out for enzyme-catalysedreactions with quantum chemical methods of potentially very high accuracy.More approximate QM methods can allow extensive molecular simulations(e.g. molecular dynamics or Monte Carlo simulations). In this review, QM/MMtechniques are outlined and some recent applications to enzyme-catalysedreactions are discussed.