- About Us
- Nano-Social Network
- Nano Consulting
- My Account
|Growing a good egg: Metadynamics simulations show that the eggshell protein ovocleidin-17 induces the formation of calcite crystals from amorphous calcium carbonate nanoparticles. Multiple spontaneous crystallization and amorphization events were simulated; these simulations suggest a catalytic cycle that explains the role of ovocleidin-17 in the first stages of eggshell formation (the picture shows one intermediate of this cycle). Credit: Angew. Chem. Int. Ed.|
The Numerical Algorithms Group (NAG) provides an essential ingredient to help researchers find the answer.
When researchers at the University of Warwick and the University of Sheffield decided to use the UK's national academic supercomputer HECToR to study a problem in egg shell formation, they made use of NAG HPC software engineering expertise (www.nag.com/hpc/index.asp ). The results they obtained may also give a partial answer to the age old question "which came first - the chicken or the egg?"
The answer to the question seems to be ‘chicken' - at least for one particular protein.
Researchers knew that a chicken eggshell protein called ovocledidin-17 (OC-17) must play some role in egg shell formation. The protein is found only in the mineral region of the egg (the hard part of the shell) and laboratory results showed that it appeared to influence the transformation of calcium carbonate into calcite crystals. How this process could be used to form an actual eggshell remained unclear.
University of Warwick researchers Mark Rodger and David Quigley, in collaboration with colleagues at the University of Sheffield, used molecular dynamics simulation and the HECToR supercomputer (a 12,000 core Cray XT4), to solve the problem. The researchers created a model to show how the protein bound to a calcium carbonate surface. However the early performance of the simulation software on HECToR would have kept the validation of this model beyond reach.
Luckily, as well as the Cray supercomputers managed by the University of Edinburgh, the Research Councils' HECToR service includes a comprehensive Computational Science and Engineering (CSE) support service provided by NAG. One of NAG's HPC experts identified input and especially output (I/O) as the bottleneck for the simulation software, known as DL_POLY_3 - originating from Daresbury Laboratories. A solution was provided for this research and NAG has gone on to optimize all the I/O routines, to help other users of DL_POLY_3. This was done by reordering data to take advantage of modern file systems, and then further improved by performing the I/O in parallel. This 6 months of work resulted in the I/O for DL_POLY_3 being, on average, around 50 times faster.
With the performance improvement, use of the specific model to investigate the eggshell formation became tractable. Results of the simulation now show how the protein binds using two clusters of amino acid residues on two loops of the protein. This creates a chemical clamp to nano-sized particles of calcium carbonate which encourages calcite crystallites to form. Once the crystallites are large enough to grow on their own, the protein drops off. This frees up the OC-17 to promote yet more crystallization, facilitating the overnight creation of an eggshell - started, first, by this chicken protein.
Dr David Quigley from the Department of Physics and Centre for Scientific Computing, University of Warwick, said: "Prior to the I/O improvements, DL_POLY_3 was unable to make effective use of the parallel file system on HECToR, severely crippling the performance of our simulations. The new code has reduced the time taken to write a single snapshot from 3 minutes to less than half a second, resulting in an overall factor of 20 improvement in our net performance. Without this development, HECToR would have been effectively useless for our purposes."
The researchers believe that this insight into the elegant and highly efficient methods of promoting and controlling crystallization in nature will be of great benefit to anyone exploring how to promote and control artificial forms of crystallization.
For more details of the research please refer to: Freeman et al, "Structural Control of Crystal Nuclei by an Eggshell Protein" Angew. Chem. Int. Ed. 49 (30) pp 5135-5137 (2010)
About Numerical Algorithms Group
With origins in several UK universities, the Numerical Algorithms Group (NAG) has its headquarters in Oxford, and is a not-for-profit organization that collaborates with world-leading researchers and practitioners in academia and industry. NAG serves its customers from offices in Oxford, Manchester, Chicago, Tokyo and Taipei, through field sales staff in France and Germany, as well as via a global network of distributors. NAG provides high-quality computational software and high performance computing services to tens of thousands of users, from Global 500 companies, major learning academies, the world’s leading supercomputing sites, numerous independent software vendors and many others.
For more information, please click here
For editorial inquiries, please contact:
NAG Marketing Communications Manager
+44 (0)1865 511245
Chief Operating Officer – Nihon NAG
+81 3 5542 6311
NAG Greater China General Manager
NAG, Booth 3131, SC10
Ernest N. Moriale Convention Center
Copyright © Numerical Algorithms GroupIf you have a comment, please Contact us.
Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.
|Related News Press|
News and information
Nanomechanics Inc. Continues Growth in Revenue and Market Penetration: Leading nanoindentation company reports continued growth in revenues and distribution channels on national and international scales December 27th, 2016
Companies Now Can Bring Fast and Accurate Nanoparticle Analysis In-House November 11th, 2016
SUN shares its latest achievements during the 3rd Annual Project Meeting November 1st, 2016
Leti to Tackle Tomorrow's Research Strategies with Stanford University’s SystemX Alliance: French R&D Center Is the First Research Institute to Join the Collaboration and Provides Bridges Between Academia and Industry, Leveraging Alliance’s Potential October 4th, 2016
Oxford Nanoimaging report on how the Nanoimager, a desktop microscope delivering single molecule, super-resolution performance, is being applied at the MRC Centre for Molecular Bacteriology & Infection November 22nd, 2016
New Agricultural Research Center Debuts at UCF October 12th, 2016