Nanoscale particles have become promising materials in various biomedical applications, however, in order to stimulate and facilitate these applications, there is an urgent need for the understanding of their nanotoxicity and other related risks to human health. In this talk, I will discuss some of our recent molecular modeling work on nanotoxicity with IBM Blue Gene supercomputer. We show that carbon-based nanoparticles (carbon nanotubes, graphene nanosheets, and fullerenes) can interact and disrupt the structures and functions of many important proteins. The hydrophobic interactions between the carbon nanotubes and hydrophobic residues, particularly aromatic residues through the so-called p-p stacking interactions, are found to play key roles. Meanwhile, metallofullerenol Gd@C82(OH)22 is found to inhibit tumor growth and metastases (i.e. toxic to tumor cells) with both experimental and theoretical approaches. Graphene and graphene oxide nanosheets are shown to display antibacterial activities with surprising molecular mechanisms. These findings might provide a better understanding of �nanotoxicity� at the molecular level and help design better therapies with nanomedicine.Keywords:  nanoparticles; nanoparticle-protein interactions; nanotoxicity; nanomedicine1. C. Ge, J. F. Du, L. Zhao, L. Wang, Y. Liu, D. H. Li, Y. Yang, R. H. Zhou, Y. L. Zhao, Z. F. Chai, C. Y. Chen, Competitive binding of human serum proteins on single-wall carbon nanotubes reduces cytotoxicity, Proc. Natl. Acad. Sci, 108, 16968, 2011 2. S. G. Kang, G. Zhou, P. Yang, Y. Liu, B. Sun, T. Huynh, H. Meng, L. Zhao, G.Xing, C. Y. Chen, Y. L. Zhao, R. H. Zhou, Molecular Mechanism of Pancreatic Tumor Metastases Inhibition by MetallofullerenolGd@C82(OH)22 and its Implication for de novo Design of Nanomedicine, Proc. Natl. Acad. Sci., 109, 15431, 20123. Y. Tu, M. Lv, P. Xiu, T. Huynh, M. Zhang, M. Castelli, Z. R. Liu, Q. Huang, C. H. Fan, H. P. Fang, and R. H. Zhou, Destructive Extraction of Phospholipids from E. Coli Membrane by a Graphene Nanosheet, Nature Nanotech. 8, 594-601, 2013

Modeling nanotoxicity: Large scale molecular simulation of nanoparticle-protein interactions and their implications in nanomedicine

248th National Meeting (2014)

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