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 IU Trident Indiana University

Antiviral Nanoparticle Vaccines 

PI: Peter Ortoleva, Distinguished Professor and Director, Center for Cell and Virus Theory

High Performance Systems, Systems Group, UITS Research Technologies - Research made possible via Big Red II

HPV Structure
Figure 1. Icosahedral structure of human papillomavirus proteins constituting the active ingredient in the cervical cancer vaccine. Computations are enabling us to modify such nanoparticles to create vaccines against a variety of viruses. 

Researchers at the Center for Cell and Virus Theory (CCVT), Indiana University, are using methods in computational chemical physics to simulate nanostructured materials to gain insights into their fundamental statistical mechanics and explore practical applications. The Big Red II facility is enabling these studies through its capabilities in parallel computation, large memory, and computational efficiencies. With these features of Big Red II and the innovations in multiscale theory and computation developed at CCVT, advances such as the following are being achieved for the first time.

Big Red II, through parallel computation, large memory, and computational efficiencies is aiding the work of CCVT researchers in designing vaccines against human papillomavirus, the causative agent for cervical cancer. Computations are enabling researchers to modify nanoparticles akin to that in figure 1 to create vaccines against a variety of viruses.

The active ingredient of these vaccines is synthetic nanoparticles whose molecular structure mimics that of the target virus. A computer-aided vaccine discovery design protocol discovered at CCVT is being used to design the vaccine nanoparticles. The Big Red II simulations are used to determine the stability of the designed vaccines and to assess their capability to evoke a neutralizing antibody response aimed at a specific target virus. The computational methods use the multiscale computational approaches developed at CCVT and the high performance capabilities of Big Red II. Bioinformatics techniques complete the discovery workflow by making the connection between the molecular structure and dynamics of the nanoparticle and the response of the immune system to it. This project is in collaboration with Prof. Darron R. Brown, MD, IU School of Medicine, a leader in the development of the vaccine against human papillomavirus, the causative agent for cervical cancer. Prof. M. Baik (Department of Chemistry, IUB) is providing parameters needed to compute interatomic forces as required by the CCVT computations, as well as insights into the long-distance (allosteric) control of properties of protein loops at the surface of the nanoparticles that trigger the immune response. 

NSF GSS Codes:

Primary Field: Microbiology, Immunology, and Virology (611) 

Secondary Field: Computer Science (401) Computer Systems Analysis