Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

Zhenzhen Wang; Jiangjiexing Wu; Jia-Jia Zheng; Xiaomei Shen; Liang Yan; Hui Wei; Xingfa Gao; Yuliang Zhao

doi:10.1038/s41467-021-27194-8

Nature Communications (Nov 2021)

Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

Zhenzhen Wang,
Jiangjiexing Wu,
Jia-Jia Zheng,
Xiaomei Shen,
Liang Yan,
Hui Wei,
Xingfa Gao,
Yuliang Zhao

Affiliations

Zhenzhen Wang: Laboratory of Theoretical and Computational Nanoscience, National Center for Nanoscience and Technology of China
Jiangjiexing Wu: Department of Biomedical Engineering, College of Engineering and Applied Sciences, Nanjing National Laboratory of Microstructures, Jiangsu Key Laboratory of Artificial Functional Materials, Chemistry and Biomedicine Innovation Center (ChemBIC), Nanjing University
Jia-Jia Zheng: Laboratory of Theoretical and Computational Nanoscience, National Center for Nanoscience and Technology of China
Xiaomei Shen: Key Laboratory of Functional Small Organic Molecule, College of Chemistry and Chemical Engineering, Jiangxi Normal University
Liang Yan: CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics and National Center for Nanoscience and Technology, Chinese Academy of Sciences
Hui Wei: Department of Biomedical Engineering, College of Engineering and Applied Sciences, Nanjing National Laboratory of Microstructures, Jiangsu Key Laboratory of Artificial Functional Materials, Chemistry and Biomedicine Innovation Center (ChemBIC), Nanjing University
Xingfa Gao: Laboratory of Theoretical and Computational Nanoscience, National Center for Nanoscience and Technology of China
Yuliang Zhao: CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics and National Center for Nanoscience and Technology, Chinese Academy of Sciences

DOI: https://doi.org/10.1038/s41467-021-27194-8
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 11

Abstract

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A general predicting theory for superoxide-dismutase mimicking nanomaterials is currently lacking. The present manuscript reports a density functional theory study on the superoxides dismutase-like activity of nanomaterials based on their electronic band structures and surface adsorption energies.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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