Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

Reference:

Ferrer, S., Silla, E., Tunon, I., Oliva, M., Moliner, V. and Williams, I. H., 2005. Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase. Chemical Communications

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Abstract

We have studied the dependence of the chemical reaction mechanism of L-lactate dehydrogenase (LDH) on the protonation state of titratable residues and on the level of the quantum mechanical (QM) description by means of hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods; this methodology has allowed clarification of the timing of the hydride transfer and proton transfer components that hitherto had not been possible to state definitively.

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