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Computatioanl Study on Interactions of Heavy-Elements with Biologically Important Ligands


EMSL Project ID
47713

Abstract

Actinides have lead to increased environmental contamination and public health concern due to their introduction into groundwater and natural environments via various human activities. In order to understand the chemical and radiological toxic effects of actinides elements, it is crucial to understand the mechanisms of actinide uptake and transport by specific biomolecules. A key step is to identify the protein binding sites with selective recognition to actinides and the biochemical mechanisms of binding and unbinding processes at molecular level. We will focus on the fundamental understanding of the interactions between uranyl cation and small bio-ligands in aqueous solution using QM/MM and AIMD methods. The ultimate goal of this project is to build the fundamental understanding of physico-chemical interactions that drive the affinity of chelating ligands for uranyl and the key pathways involved, thus a step towards rational design of potential efficacious therapies for removing toxicity of actinyl and remediation technologies for environmental contaminants.

Project Details

Start Date
2012-10-22
End Date
2013-10-27
Status
Closed

Team

Principal Investigator

Ping Yang
Institution
Los Alamos National Laboratory

Team Members

Yungang Zhou
Institution
University of Electronic Science and Technology of China

Fei Gao
Institution
Pacific Northwest National Laboratory