Flexible QM/MM modelling embraces alternative mechanisms for lactate dehydrogenase

Authors
Moliner, V Williams, IH
Citation
V. Moliner et Ih. Williams, Flexible QM/MM modelling embraces alternative mechanisms for lactate dehydrogenase, CHEM COMMUN, (19), 2000, pp. 1843-1844
Citations number
17
Categorie Soggetti
Chemistry
Journal title
CHEMICAL COMMUNICATIONS
ISSN journal
13597345 → ACNP
Issue
19
Year of publication
2000
Pages
1843 - 1844
Database
ISI
SICI code
1359-7345(2000):19<1843:FQMEAM>2.0.ZU;2-O
Abstract
A flexible AM1/CHARMM treatment finds two distinct mechanistic pathways acr oss the megadimensional energy hypersurface computed for lactate dehydrogen ase catalysed reduction of pyruvate to lactate: these differ in the timing of the hydride transfer and proton transfer components of the reaction.