Unlocking the secrets of molecules: how supercomputers shed light on their behaviour

Supercomputers revolutionise our understanding of molecules by accurately calculating their interactions

Challenge: Exploring and describing the properties of molecules and materials, including their binding, structure, mechanics, spectroscopy, kinetics, and even electronic characteristics, requires a precise and reliable approach. However, modelling interactions in large chemical compounds is extremely computationally demanding.

Solution: Researchers at the University of Luxembourg's IRIS High-Performance Computing (HPC) facility have harnessed the power of Monte Carlo methods   to calculate the interaction energies of molecular complexes. The results have been remarkably accurate. By leveraging HPC facilities, scientists gain valuable insights into the fundamental molecular forces that play a vital role in various physical, chemical, and biological phenomena.

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Source:  ULHPC Demonstrators