Role of fluctuations in quinone reductase hydride transfer: A combined quantum mechanics and molecular dynamics study

German Cavelier, L. Mario Amzel

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Quinone Reductase is a cytosolic FAD-containing enzyme that carries out the obligatory two-electron reduction of quinones to hydroquinones. The first step in the mechanism consists of the reduction of the FAD by NAD(P)H via direct a hydride transfer. Combined QM/MM calculations show that the protein accelerates this step by a combination of effects that include charge stabilization and distortion. The calculations also show that dynamic effects play an important role in QR catalysis: the distance between the donor and the acceptor atoms of the hydride transfer, which is too long for transfer in the static structure, becomes shorter than 3 Å 25% of the time due to motions of the protein and the cofactors.

Original languageEnglish (US)
Title of host publicationFROM PHYSICS TO BIOLOGY
Subtitle of host publicationThe Interface between Experiment and Computation: Bifi 2006 II International Congress
Pages1-15
Number of pages15
DOIs
StatePublished - Dec 1 2006
EventFROM PHYSICS TO BIOLOGY: The Interface between Experiment and Computation - BIFI 2006 II International Congress - Zaragoza, Spain
Duration: Feb 8 2006Feb 11 2006

Publication series

NameAIP Conference Proceedings
Volume851
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherFROM PHYSICS TO BIOLOGY: The Interface between Experiment and Computation - BIFI 2006 II International Congress
CountrySpain
CityZaragoza
Period2/8/062/11/06

Keywords

  • DT-diaphorase
  • Density functional
  • Enzymes
  • Flavoproteins
  • Isoalloxazine
  • Molecular dynamics
  • Protein fluctuations
  • Quantum chemistry

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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  • Cite this

    Cavelier, G., & Amzel, L. M. (2006). Role of fluctuations in quinone reductase hydride transfer: A combined quantum mechanics and molecular dynamics study. In FROM PHYSICS TO BIOLOGY: The Interface between Experiment and Computation: Bifi 2006 II International Congress (pp. 1-15). (AIP Conference Proceedings; Vol. 851). https://doi.org/10.1063/1.2345619