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Issue 47, 2005
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Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

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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.

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

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Publication details

The article was received on 28 Jul 2005, accepted on 28 Sep 2005 and first published on 14 Oct 2005


Article type: Communication
DOI: 10.1039/B510735K
Citation: Chem. Commun., 2005, 5873-5875
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    Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

    S. Ferrer, E. Silla, I. Tuñón, M. Oliva, V. Moliner and I. H. Williams, Chem. Commun., 2005, 5873
    DOI: 10.1039/B510735K

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