COMPUTER-SIMULATION OF ENZYMATIC-REACTIONS

We are entering a period where it is becoming possible to obtain quantitative insights into protein structure and function using computer simulation techniques. Information from these techniques, used in conjunction with structural data from X-ray and NMR studies and biochemical data from mutagenesis and kinetic studies, will lead to a deeper understanding of the catalytic efficiency of enzymes. This review summarizes the recent advances in the computer simulation of enzymatic reactions, summarizes recent applications to enzymatic systems, and points out new directions that this rapidly evolving field will take in the future.