A research group led by Professor Poul Jørgensen, Department of Chemistry, has changed its strategy for high-accuracy computer simulations of large molecules such as insulin, reducing a calculation time of two billion years to one single day. The strategy will be tried out on the world’s largest computer, which is still being built and will be taken into use in 2018. This will make it possible to a much greater extent to use the computer rather than a traditional laboratory to design products such as new drugs and new materials for the energy storage of the future.
This new development has been achieved via a complete restructuring of traditional calculation methods, which drastically reduce the complexity of a calculation at the same time as being adapted to the architecture of modern supercomputers. The principles have been tested on Titan, the largest computer in the USA, which the research group has used since 2014.
Source: Aarhus University