Abstract
Calculations of the structures and energies of intermediates of the enzymatic hydrolysis of guanosine triphosphate, performed by means of quantum mechanics and molecular mechanics (QM/MM), suggest a mechanism for chemical transformations of reaction particles in an active site that assumes an amide-imide tautomerism of the side chain of glutamine residue. Positions of vibrational bands and a corresponding band shift upon isotopic substitution 14N → 15N in the side chain of glutamine residue in the active site are predicted for experimental verification of the given mechanism via IR spectroscopy.
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