A quantitative description of the action of enzymes and other
biological systems is both a challenge and a fundamental
requirement for further progress in our und- standing of
biochemical processes. This can help in practical design of new
drugs and in the development of artificial enzymes as well as in
fundamental understanding of the factors that control the activity
of biological systems. Structural and biochemical st- ies have
yielded major insights about the action of biological molecules and
the mechanism of enzymatic reactions. However it is not entirely
clear how to use this - portant information in a consistent and
quantitative analysis of the factors that are - sponsible for rate
acceleration in enzyme active sites. The problem is associated with
the fact that reaction rates are determined by energetics (i. e.
activation energies) and the available experimental methods by
themselves cannot provide a correlation - tween structure and
energy. Even mutations of specific active site residues, which are
extremely useful, cannot tell us about the totality of the
interaction between the active site and the substrate. In fact,
short of inventing experiments that allow one to measure the forces
in enzyme active sites it is hard to see how can one use a direct
experimental approach to unambiguously correlate the structure and
function of enzymes. In fact, in view of the complexity of
biological systems it seems that only computers can handle the task
of providing a quantitative structure-function correlation.
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