Gaoxue Wang

Los Alamos National Laboratory

0000-0003-4812-7257

Projects

First-principle Studies of Environmental Chemistry

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Large-Scale EMSL Research

The overarching theme of this proposal is the study of chemical interactions in problems of environmental interest. We request supercomputing support from EMSL for two projects focusing on…

Mechanistic Study of Sulfur Oxidizing Bacteria Using a Combined Experimental and Theoretical Approach: The Role of the SoxB Protein

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Project type

Large-Scale EMSL Research

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein. This protein plays a central role in the sulfur oxidizing catalytic…

Theoretical Study of the Action Mechanism of the SoxB protein used by Bacteria to Oxidize Sulfur Species

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

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…