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Feature - Egg solution might crack CO2 shell

Feature - Egg solution might crack CO2 shell

Image courtesy Szabolcs Sáfár, stock.xchng

High-performance computer (HPC) processing has enabled scientists to crack the question of eggshell formation at the molecular level, thus demonstrating the successful running of large-scale 'molecular modeling' at the nanometer level, or one-billionth of a meter. Using it, University of Warwick scientists Mark Rodger and David Quigley identified a mechanism for the protein, called ovocleidin-17, (OC-17) as a key catalyst in eggshell production.

The research might have applications extending from medical research to climate change.

The team conducted its work on HECToR, a new National HPC Service in Edinburgh, UK, which has 5,884 dual-core processors, equivalent to roughly 5,000 desktop computers.

They used this powerful resource to understand how particular chicken proteins, located within a hard part of an eggshell, influenced the growth of calcite crystals (CaCO3). To do so, they ran a software methodology called 'metadynamics', an extension of 'molecular dynamics', to study the extremely slow process of eggshell crystallization. Metadynamics provides a virtual shortcut for physicists, allowing them to 'cheat time' as it encourages random fluctuations when modeling a crystallization system - as opposed to monitoring crystal formation in the real world.

Quigley gives water crystallization in ice as an example. "Given I can only simulate around 100,000 water molecules on a modest supercomputer, I'd have to run for longer than the age of the Earth to have a greater than fifty percent chance of seeing a crystal form."

This combination of powerful hardware and efficient software enabled them to see how an OC-17 protein kick-starts calcium carbonate crystal formation. HECToR took six months to simulate this process, which would have taken a desktop machine thousands of years to compute.

OC-17 binds and encourages the nanoparticles of calcium carbonate to transform into "calcite crystallites." Image courtesy Mark Rodger

Biological crystals

Mike Payne of Cambridge University stated that the work is proof of concept for atomistic modeling. "There are relatively few examples of predictive modeling in biological systems but this and other research is beginning to reveal the potential impact of modeling in biology and medicine," he said.

Enhanced understanding of biological crystals could help medicine design 'custom-molecules' for artificial crystals in synthetic bone, and better-targeted drugs by improving their enzyme-binding capabilities.

Adrian Muholland of Bristol University said "This field has the potential to contribute to economically important areas, such as drug design and development."

This September, Quigley's team will be applying HECToR simulations to understand how calcium carbonate crystals grow. This research could help scientists improve climate change mitigation, because biologically generated carbonates are a major storage mechanism of CO2: In the oceans, various species of algae create calcium carbonate (CaCO3) shells, which they derive from atmospheric CO2 that has dissolved in water. These shells eventually sink to the ocean floor and become incorporated into limestone. If scientists can better understand protein molecules in this process, they may be able to design better methods to trap CO2 waste in carbonate rocks.

-Adrian Giordani, for iSGTW

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