Understanding Enzyme Catalysis Using Computer Simulation

Abstract

Enzymes catalyze biochemical reactions with remarkable specificity and efficiency, usually under physiological conditions. Computer simulation is a powerful tool for understanding enzyme catalytic mechanisms, particularly in cases where standard experimental techniques may be of limited utility. Here, we present an overview of the application of computer simulation techniques to understanding enzyme catalytic mechanisms. Examples using quantum chemical methods, as well as combined quantum mechanical/classical mechanical approaches, are provided.