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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

Team

Principal Investigator

Ping Yang
Institution
Los Alamos National Laboratory

Co-Investigator(s)

Enrique Batista
Institution
Los Alamos National Laboratory

Team Members

Biswas Rijal
Institution
Los Alamos National Laboratory

Julie Jung
Institution
Los Alamos National Laboratory

Amanda Morgenstern
Institution
Los Alamos National Laboratory

Gaoxue Wang
Institution
Los Alamos National Laboratory

Rebecca Carlson
Institution
Los Alamos National Laboratory

Morgan Kelley
Institution
Los Alamos National Laboratory

Jing Su
Institution
Los Alamos National Laboratory

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