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

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28.FERRER_CHEMICAL COMMUNICATIONS_47_5873_2005.pdf (369.98 KB)
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URI: http://hdl.handle.net/10550/16717
DOI: 10.1039/b510735k
URL: http://www.rsc.org/ej/CC/2005/b510735k.pdf
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2005
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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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Dependence ; Enzyme reaction mechanism ; Titratable residues ; L-Lactate dehydrogenase ; QM/MM
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FERRER CASTILLO, Silvia ; Silla Santos, Estanislao; Tuñón García de Vicuña, Ignacio ; Oliva, Mónica ; Moliner, Vicent ; Williams, Ian H., 2005, Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase, Chemical communications, vol. 2005, p. 5873-5875
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23 - Química