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Predicting enzyme–substrate specificity with qm/mm methods: a case study of the stereospecificity ofd-glucarate dehydratase
(American Chemical Society (ACS), 2013-08-20)
The stereospecificity of D-glucarate dehydratase (GlucD) is explored by QM/MM calculations. Both the substrate binding and the chemical steps of GlucD contribute to substrate specificity. Although the identification of ...