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 IU Trident Indiana University

Nanoreactors for Renewable Energy Resource Generation and Environmental Remediation

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

P22 Structure
Figure 1. Icosahedral structure of P22 viral proteins encapsulating enzymes for renewable energy generation. Simulations are enabling design of such particles of a variety of sizes to address different technical challenges.

Simulations like that shown in Figure 1 are enabling researchers to design such particles in a variety of sizes to address different technical challenges.

Virus-like particles (a nanoscale shell and encapsulated enzymes) can be synthesized via genetic engineering. The encapsulated enzymes catalyze the generation of fuels (e.g., hydrogen), or can transform environmental toxins into harmless products. With a methodology that captures chemical reaction and the effect of local molecular structure on the rate of enzymatic reaction, CCVT researchers are attempting to predict the properties of the nanoencapsulated enzymes.

Virus-like particles that consist of a nanoscale shell and encapsulated enzymes can be synthesized via genetic engineering. These enzymes catalyze the generation of fuels (e.g., hydrogen), or can transform environmental toxins into harmless products. The remarkable experimental observations show that the encapsulated enzymes can have reactivity that is orders of magnitude faster than for the free enzyme. Using a novel multiscale methodology which captures chemical reaction and the effect of local molecular structure on the rate of enzymatic reaction, CCVT researchers are attempting to predict the properties of the nanoencapsulated enzymes. These computations also take advantage of the large memory and parallel computational power of IU’s Big Red II. The theoretical effort is being carried out in coordination with an experimental effort under Prof. T. Douglas and a quantum theory effort under Prof. M. Baik, both members of the Department of Chemistry, Indiana University Bloomington.   

NSF GSS Codes:

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

Secondary Field: Computer Science (401) Computer Systems Analysis