Success Story: EnginZyme PRACE DECI17 Access

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 and a spin-off from academia that very much values the collaboration between industry and academia to facilitate 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 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 to harness the power of nature’s catalysts, and enzymes. This gives the insight to address many challenges facing the chemical industry in the 21st century by accelerating both the industry’s transition to sustainability and innovating solutions for other industries through novel chemical products.

Solution:

The typical current use of HPC is to run molecular dynamics, primarily utilizing the Gromacs and Amber software, but also using the Rosetta modeling 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.

Contact:

• Apostolos Vasileiadis apostolos.vasileiadis@it.uu.se (EuroCC Sweden – National Competence Centre)