Research Interests

1) Computational study of the mechanisms at the nano-bio interfaces

2) Computational design of catalytic nanomaterials for bioapplications 

3) Computational design of nanocarriers for drug delivery 

Selected Publications (full list via Researchgate)

1. Xiaomei Shen, Zhenzhen Wang, Xingfa Gao*, Yuliang Zhao, Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics, ACS Catalysis 2020, 10, 21, 12657–12665.

2. Xiaomei Shen, Wenqi Liu, Xuejiao Gao, Zhanghui Lu, Xiaochun Wu,* Xingfa Gao*，Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen，J. Am. Chem. Soc. 2015, 137, 15882-15891. 

3. Meng Gao, Zhenzhen Wang, Huizhen Zheng, Li Wang, Shujuan Xu, Xi Liu, Wei Li, Yanxia Pan, Weili Wang, Xiaoming Cai, Ren'an Wu, Xingfa Gao,* Ruibin Li, Two-Dimensional Tin Selenide (SnSe) Nanosheets Capable of Mimicking Key Dehydrogenases in Cellular Metabolism, Angew. Chem. Int. Ed. 2020, 59, 3618-3623. 

4. Wu, Jiangjiexing, Wang, Zhenzhen; Jin, Xin; Zhang, Shuo; Li, Tong; Zhang, Yihong; Xing, Hang; Yu, Yang; Zhang, Huigang; Gao, Xingfa;* Wei, Hui,* Hammett Relationship in Oxidase-Mimicking Metal–Organic Frameworks Revealed through a Protein-Engineering-Inspired Strategy, Advanced Materials, 2021, 33(3): 2005024. 

5. Jiaming Liu, Liming Wang, Xiaomei Shend, Xingfa Gao,* Yanhuan Chen,Huibiao Liu,* Ying Liu, Dongtao Yin, Yang Liu, Wei Xu, Rong Cai, Min You, Mengyu Guo, Yaling Wang, Jiayang Lia, Yuliang Li, Chunying Chen* Graphdiyne-templated palladium-nanoparticle assembly as a robust oxygen generator to attenuate tumor hypoxia, Nano Today, 2020, 34, 100907.