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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

Team

Principal Investigator

Kevin Rosso
Institution
Pacific Northwest National Laboratory

Team Members

James Kubicki
Institution
University of Texas at El Paso

Xuelin Wang
Institution
Pacific Northwest National Laboratory

Frances Skomurski
Institution
Pacific Northwest National Laboratory

Sebastien Kerisit
Institution
Pacific Northwest National Laboratory

Matthew Wander
Institution
Drexel University

Dayle Smith
Institution
Intel Corporation

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

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.