Computational Molecular Modeling of Microbial Iron Reduction
EMSL Project ID
35210
Abstract
The remediation of contaminated soil and water systems is an $8 billion annual industry in the U.S. The development of accurate contaminant transportation models and effective bioremediation systems for contaminated soils and waters requires a mechanistic understanding of the thermodynamic and kinetic controls on the respiration of iron-oxides by DMRB. Our study promises insight into the rate-limiting molecular mechanisms associated with soluble substrates that can be used to promote microbial iron reduction in engineered bioremediation systems. The objective of this EMSL proposal is to describe the interfacial electron-transfer reaction in microbial iron reduction on a molecular level. To make this practical, we will study the transfer of electrons from DMRB cytochromes to soluble substrates in homogenous aqueous solution. We will explore several model donor-acceptor systems with varying degrees of relevance to possible microbial iron reduction pathways. Each model system will include three components: the electron donor, the electron acceptor, and the solvent medium. Our main goals are to computationally model the electron transfer between electron donors and electron acceptors and compare the results of the calculations to experimental kinetics data.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2009-10-05
End Date
2012-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members