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This chapter addresses methods for the extraction of rate constant values from simulation studies. Such an extraction is useful because rate constants are one of the chief products of experimental studies of enzymes and enzyme catalysis. Thus their determination also in the course of theoretical simulations is desirable, not merely to establish coherence between theoretical and experimental work, but more generally to aid in establishing the mechanisms that underlie the experimental kinetics.

Much biochemical history remains embedded in the notation and language of enzyme kinetics. Two recent books, that of Cook and Cleland1  and that of Stein2  can be recommended for those needing or desiring refreshment of memory or more detail than is presented here. The older volume of Segel3  is ideal for its depth and scope (“where you look up whether you have it right”). The excellent didactic volume of Warshel,4  on the subject of computer modelling, is a treasure.

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