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What can Hybrid Quantum Mechanical/Molecular Mechanical
Calculationtell us about Enzyme Catalysis?
I. H. Hillier
The use of hybrid quantum mechanical/molecular mechanical calculations to
model enzymatic reactions will be described. Their value in studying
fundamental aspects of enzyme catalysis including alternative reaction pathways
and the role of hydrogen tunnelling, as well as their potential value in aiding
drug discovery, will be illustrated by reference to a number of enzymes.
These examples will include a protease, kinase and dehydrogenase. Views
of the role of computational developments in increasing the value and scope
of such calculations will be given.
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