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