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.

Overlay of the predicted global minimum crystal structure (purple) with the experimentally determined crystal structure for molecule 1. Hydrogen atoms are hidden.

Chemistry

Research tags
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