Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides
EMSL Project ID
14102
Abstract
Molecular modeling and simulation studies in combination with electron transfer theory calculations will be carried out to characterize the cytochrome mediated electron transfer process across the outer membrane of Shewanella oneidensis and the resulting charge transfer and migration in mineral substrates. This work is expected to provide a computational model for the characterization and prediction of the final steps in the respiratory cycle in Shewanella oneidensis, involving the electron transfer through cytochromes in the outer membrane to mineral substrates, and the subsequent charge migration in the mineral substrate. The goals of the proposed work are to evaluate the propensity for charge migration through the mineral substrate using a combination of molecular modeling and electron transfer theory.Project Details
Project type
Grand Challenge
Start Date
2005-03-17
End Date
2008-07-09
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Wigginton NS, KM Rosso, and MF Hochella. 2007. "Mechanisms of Electron Transfer in Two Decaheme Cytochromes from a Metal-Reducing Bacterium." Journal of Physical Chemistry B 111(44):12857-12864.