Coulomb soup of bioenergetics: Electron transfer in a bacterial bc 1 complex

Daniel R. Martin, David N. Lebard, Dmitry Matyushov

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

We report atomistic molecular dynamics simulations (200 ns) of the first, rate-limiting electron transfer in the electron transport chain in a bacterial bc1 complex. The dynamics of the energy gap between the donor and acceptor states include slow components, on the time-scale of tens of nanoseconds. These slow time-scales are related to large-scale elastic motions of the membrane-bound protein complex, which modulate both electrostatic and induction interactions of the electron with the protein-water-lipid thermal bath. The combined effect of these interactions is a high, ∼ 5 eV, reorganization energy of electron transfer as calculated from their variance. The reorganization energy does not reach equilibrium on the length of simulations and the system is nonergodic on this time-scale. To account for nonergodicity, two reorganization energies are required to describe the activation barrier, and their ratio is tuned by the relative time-scales of nuclear reorganization and of the reaction.

Original languageEnglish (US)
Pages (from-to)3602-3606
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume4
Issue number21
DOIs
StatePublished - Nov 7 2013

Keywords

  • bioenergetics
  • non-Gaussian statistics
  • nonergodic chemical kinetics
  • protein dynamics
  • protein electron transfer

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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