Theoretical Study of the Action Mechanism of the SoxB protein used by Bacteria to Oxidize Sulfur Species
EMSL Project ID
50382
Abstract
The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein using correlated electronic structure methods. This protein plays a central role in the sulfur oxidizing catalytic process used by bacteria to perform aerobic respiration or CO2 fixation. This will be achieved by using the integrated capability of EMSL to perform state-of-the-art electronic structure calculations. From these calculations, we will be able to analyze the spectroscopic data available from the literature for similar Mn2(II,II)-based systems, and thus to resolve the electronic structure of the Mn2(II,II) core of this protein and the mechanism for the action of this protein in the sulfur oxidizing catalytic process. The findings of this study will greatly impact our understanding of the elemental cycle of sulfur, but also the design of new bio-technologies related to sulfur-decontamination.
Project Details
Start Date
2018-05-14
End Date
2018-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Wang G., E.R. Batista, and P. Yang. 2018. "Ligand Induced Shape Transformation of Thorium Dioxide Nanocrystals." Physical Chemistry Chemical Physics. PCCP 20, no. 26:17563-17573. doi:10.1039/c8cp00240a
Wang G., P. Yang, N.A. Moody, and E.R. Batista. 2018. "Overcoming the Quantum Efficiency-lifetime Tradeoff of Photocathodes by Coating with Atomically Thin Two-dimensional Nanomaterials." npj 2D Materials and Applications. doi:10.1038/s41699-018-0062-6