Modeling Nanotoxicity: Large Scale Molecular Simulation of Nanoparticle-Protein Interactions and their Implications in Nanomedicine
Abstract
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, the speaker will discuss some of his recent molecular modeling work on nanotoxicity with IBM Blue Gene supercomputer. He will 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 Pi-Pi stacking interactions, are found to play key roles. Meanwhile, metallofullerenol Gd@C82(0H)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.
About the speaker
Prof. Zhou Ruhong received his PhD in Theoretical Chemistry from Columbia University in 1997. He joined as a Research Staff Scientist at the Computational Biology Center of IBM Thomas J. Watson Research Center, where he is currently Distinguished Research Staff Scientist and Manager of the Soft Matter Science Group. He is also Adjunct Professor of Chemistry at Columbia University.
Prof. Zhou’s current research interests include development of novel algorithms for computational biology and bioinformatics, protein folding dynamics, protein-protein interaction, confined water and hydrophobicity, as well as protein-nanoparticle interactions (nanotoxicity/nanomedicine).
Prof. Zhou received numerous awards including the IBM Outstanding Technical Achievement Award, the IBM Outstanding Innovation Award, and the DEC Award from the American Chemical Society, etc. He was also part of the IBM Blue Gene team which won the 2009 US National Medal on Technology. He is a Fellow of the American Association for the Advancement of Science and the American Physical Society.
