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Computational tools are increasingly utilized to provide additional insights into the mechanisms employed by biomolecular systems. These techniques provide information that is complementary to that obtained via direct experimentation; numerical experiments can be used to guide further laboratory investigations. We are now able to provide an atomic-level description of biosynthetic pathways that were the subject of speculation just a few years ago. In this presentation, we�ll discuss one particular enzyme system: the nitrile reductase QueF from Vibrio cholerae and how the merger of computational and laboratory experimentation has provided details as to how this bacterial enzyme is capable of reducing a carbon-nitrogen triple bond (C�N) into a single bond (C�N) at atmospheric pressure and room temperature.