Quantum Delocalization of Protons in the Hydrogen Bond Network of an Enzyme Active Site

Wang, L.; Fried, S. D.; Boxer, S. G.; Markland, T. M. Proc. Natl. Acad. Sci. USA 2014, 111, 18454–18459. [DOI]

Isotope effect experiments and quantum simulations show that ketosteroid isomerase’s active site hydrogen-bond network accentuates the quantum nuclear properties of two protons, causing them to become more delocalized. The delocalization leads to a dramatic acidity shift.

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