Development and application of efficient and accurate methods for computational enzymology

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Computational enzymology is the study of enzymes and enzymatic reactions using computer simulations. It aims primarily at predicting the structure and energy of the short-lived states along an enzymatic reaction, and at connecting them into an atomically-detailed picture. Because these short-lived states are usually not accessible through experimental techniques, computational enzymology can provide new insights into what makes an enzyme work or into how the activity of an enzyme can be enhanced or inhibited.