SUCCESS STORY # HIGHLIGHTS:

  • Keywords: High-Performance Computing, HPC, Supercomputing, Engineering, Software Optimisation, EuroCC
  • Industry sector: IT/HPC systems, services & software providers, manufacturing & engineering, natural science
  • Technology: HPC, HPDA, AI

ORGANISATIONS & CODES INVOLVED:

EnginZyme is a start-up company that is a spin-off from academia, and very much values collaborations between industry and academia that facilitates high-impact scientific discovery. 

Technical/scientific Challenge:

A EnginZyme project has been allocated 1.2 million core-hours after the PRACE DECI17 call for a molecular dynamics study in order to evaluate how the wild-type proteins behave in solution, and how different mutations influence the structure and properties of the enzyme. The overall goal is to increase the stability of enzymes in EnginZyme’s cascades for sustainable production of chemical products, by combining experimental and computational techniques.

EnginZyme uses cell-free synthetic biology in order to harness the power of nature’s catalysts, enzymes. This gives a unique insight to address many challenges facing the chemical industry in the 21st century, both by accelerating the industry’s transition to sustainability and by innovating solutions for other industries through novel chemical products.

Solution:

The typical current use of HPCs is to run molecular dynamics, primarily utilizing the Gromacs and Amber software, but also using the Rosettamodeling suite. This allocation would give EnginZyme the power to further evolve their technology and strengthen their mission of offering a more sustainable alternative to the traditional chemical processing industry by designing more stable biocatalysts.

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