Research into the properties and structures of chemical elements has been a mainstay of high-performance computing for decades. The community’s expertise in molecular modelling enables researchers to accurately model the behaviour of hundreds of interacting atoms within human proteins, industrial chemicals and next-generation batteries. Without supercomputers, there is no way that researchers could get this level of understanding of such tiny interactions. No laboratory or experimental setup allows for looking at individual atoms in this way.
Molecular interactions govern every aspect of our lives, from the biological processes happening inside our bodies to the chemical reactions of manufacturing and electronics production. Designing drugs to treat diseases requires a clear understanding of molecular behaviour, as does creating our future materials, electronic devices and industrial processes. Molecular modelling looks in exquisite detail at every atom within a system to understand its potential properties and behaviours.
Chemistry done with supercomputers overlaps with many other fields of science: health researchers are understanding diseases and designing new treatments, materials scientists are coming up with more efficient ways of storing energy and sensing light, and plant scientists are producing improved crops by understanding their most basic processes. Fundamental chemistry research getting to the bottom of some of the core truths of molecular structures also relies on supercomputers.
The advancements that computational chemistry allows are a huge step beyond what is feasible in physical experiments. Computational methods do not just speed up this research, they enable it. The power of a supercomputer makes it possible for researchers to look at entire molecules in detail, including when multiple molecules interact. This kind of thing is not possible in the analog world. Everything happening at that scale is too small and too rapid for microscopes to see. Instead, we can carefully analyse the smallest of molecular interactions to decide on the ideal arrangement of atoms in a particular structure.
Every step of the research process done computationally makes it easier when it comes time to actually fabricating the nanotubes or synthesising the new drug. By avoiding the early guesswork and the trial and error of laboratory experiments, the entire process of designing a new molecule is sped up and improved. Chemistry has helped produce some of the great advances of modern science. With a supercomputer behind them, Australia’s researchers are not slowing down.