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NCC Finland
NCC Finland is part of the EuroCC2 project, which establishes national HPC competence centers in different European countries. NCC Finland's mission is to support and improve the capabilities of Finnish business users to utilize the opportunities of high- performance computing, data analytics and artificial intelligence.Through EuroCC Finland, companies have access to the computing capacity of the EuroHPC LUMI Supercomputer. EuroCC Finland is operated by the CSC – IT Center for Science.
Industrial organisations involved:
AB Enzymes is an international biotech business that specialises in developing, producing and supplying industrial enzyme solutions. Its product range stretches from food-grade enzymes to feed and industrial enzyme solutions. AB Enzymes is an established name in the enzyme market, with its eyes fixed on the future through fresh ideas and methods.
Technical/scientific challenge:
“Many industrial processes operate under extreme conditions, such as very high temperatures, which means that industrial enzymes must withstand and function under these conditions. Natural enzymes rarely have properties that make them useful on their own – we need genetic engineering to modify them for specific applications,” says Vuorio.
“Our engineers study the function of proteins, and usually that requires us to understand the structure and dynamics of the enzyme and its catalytic reaction, which in turn requires looking at the nanoscale. There are not many methods for doing this.”
Laboratory results are often indirect and may not fully expose the key mechanisms by which a molecule functions. Molecular dynamics simulation, which you could think of as a virtual microscope, is an excellent method for developing experimental results further. It is what makes it possible to study dynamic phenomena on the nano level. To function, it needs computing power.
Solution:
“The Try&Buy project included two user accounts, CPU, GPU and data storage resources for testing, and most importantly, free expert support for project deployment,” says Jussi Auvinen, the CSC project manager responsible for the AB Enzymes account.
AB Enzymes’ Try&Buy project was successful. Vuorio’s experience working with CSC was invaluable – the open-source applications were compatible, expert support was available when needed, and the LUMI documentation was very useful. In addition, CSC has direct access to the GROMACS and PMX developers through the BioExcel-3 project, which ensured the best possible support. AB Enzymes has remained a LUMI user since its Try&Buy project.
Business impact:
Our laboratory tests fail less when we can first sift through the molecules on the supercomputer,” Vuorio sums up.
Computation-as-a-service has a clear cost. Customers can purchase a specified amount of capacity that is only spent on the submitted batches without being tied to a deadline. This makes it easy to keep up with the usage and costs.
“We didn’t buy capacity in LUMI for any particular project – it has become a part of our enzyme development toolbox,” says Vuorio.
“We use LUMI for enzyme modelling and molecular dynamics simulations. What we are trying to do is to understand the enzyme-substrate interactions and to optimise enzyme performance in industrial conditions.”
LUMI has introduced new dimensions, speed, power and agility, in AB Enzymes’ design and production development and a better understanding of molecules, which reduces the resources spent on laboratory tests. All of this will create higher quality, more environmentally friendly and effective enzyme products for their customers.
Benefits:
- Part of company´s enzyme development toolbox
- Computation as a service has clear cost - costefficiency
- Clear documentation
- Speed, power and agilty in design and product development
- Reduced number of laboratory tests
Success story # Highlights:
- Keywords: Enzyme development, molecular simulation, high-performance computing, RDI
- Industry Sector: Biotechnology
- Technology: EuroHPC LUMI, Gromacs
Contact:
- Jussi Auvinen, Project manager, jussi.auvinen@csc.fi
- Dan Still, Development manager, dan.still@csc.fi