Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase.
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.
Ferrer
Silvia
S
Departamento de Química Física, Universidad de Valencia, Burjassot, Spain.
Silla
Estanislao
E
Tuñón
Iñaki
I
Oliva
Mónica
M
Moliner
Vicent
V
Williams
Ian H
IH
D007770:L-Lactate Dehydrogenase / Q000737:chemistry* / Q000378:metabolism*; D015394:Molecular Structure; D009243:NAD / Q000378:metabolism; D011522:Protons; D013379:Substrate Specificity; D017186:Titrimetry
D011522:Protons; D009243:NAD; D007770:L-Lactate Dehydrogenase