Development and application of efficient an accurate methods for computational enzymology

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We are developing a research program in computational enzymology. Computational enzymology is the study of enzymes and the biochemical reactions they catalyze using computer simulations. At present time, the only methods for simulating enzymatic reactions that are sufficiently accurate to reveal the real mechanism of an enzyme require weeks, if not months of calculation on a supercomputer. Our objective is to develop new methods that allow the same simulations to be performed in a few hours, and that enable computational studies at a much larger scale.