[Colloquium] Seminar Announcement: Modeling Nanotoxicity: Large Scale Molecular Simulation of Nanoparticle-Protein Interactions with IBM Blue Gene - TODAY! (correction)

[Ninfa Mayorga]

This talk will be broadcast via the Access Grid at both locations - (Computation Institute) Searle/Room 240A and (Argonne) TCS Building 240/Room 5172

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Computation Institute Presents - CI Molecular Science Seminar

Speaker: Ruhong Zhou, Computational Biology Center, IBM Thomas J Watson Research Center
Host: Greg Voth 
Date: December 8, 2011
Time: 1:00 PM - 2:00 PM
Location: University of Chicago, Searle 240A, 5735 S. Ellis Avenue, and Argonne National Lab, TCS Building, Room 5172

Modeling Nanotoxicity: Large Scale Molecular Simulation of Nanoparticle-Protein Interactions with IBM Blue Gene

Abstract:
Nanoscale particles have become promising materials in various biomedical applications, such as cancer therapeutics, diagnosis, neuro-imaging, drug delivery, and biosensors. However, in order to stimulate and facilitate these applications, there is an urgent need for the understanding of the nanotoxicity and other risks involved with these nanomaterials to human health. In this talk, I will discuss some of our recent works in this exciting new field. We use large scale molecular dynamics simulations to show that a pristine carbon nanotube, one form of hydrophobic nanoparticles, can interact and disrupt the structures and functions of many important proteins such as WW domains, SH3 domains, and human blood serum proteins (BSA, g-Ig, Tf, and BFg). In some extreme cases, such as the WW domains, the carbon nanotube can unexpectedly plug into the hydrophobic core of the protein to form stable complexes. This plugging of nanotubes disrupts and blocks the active sites of WW domains from binding to the corresponding ligands, thus leading to the loss of protein functions. In other cases, nanotubes compete with ligands for the receptor binding sites involved in the signaling and regulatory pathways. Different adsorption capacities of human serum proteins on carbon nanotubes, on the other hand, result in different cytotoxicity. The hydrophobic interactions between the carbon nanotubes and hydrophobic residues, particularly tryptophans, phenylalanines, and tyrosines through the so-called p-p stacking interactions, are found to play key roles. In addition, I will also describe some of our very recent work on the interaction of Gd@(C82(OH)22) with protein MMP9, which is believed to play a central role in its inhibition of metastasis of tumor cells in mice (i.e., a positive 'nanotoxicity' in terms of blocking tumor metastasis). These findings might provide a better understanding of 'nanotoxicity' at the molecular level and help design better therapies in nanom edicine.
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Ruhong Zhou, PhD
Manager, Soft Matter Theory and Simulation
Computational Biology Center
IBM Thomas J. Watson Research Center
Yorktown Heights, NY 10598
Tel: (914) 945-3591, eFax: (845) 489-9512
http://www.research.ibm.com/people/r/ruhong


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