Publication Type
Book Chapter
Publication Date
Publisher Name
John Wiley & Sons, Inc.
Publisher Location
Hoboken, New Jersey, United States of America
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.
