Advancing biomolecular simulation through exascale HPC, AI and quantum computing

Biomolecular simulation can act as both a digital microscope and a crystal ball; offering the potential for a deeper understanding of experimental observations whilst also presenting a forward-looking avenue for the in silico design and evaluation of hitherto unsynthesized compounds. Indeed, as the intricacy of our scientific inquiries has grown, so too has the computational prowess we seek to deploy in our pursuit of answers. As we enter the Exascale era, this mini-review surveys the computational landscape from both the point of view of the development of new and ever more powerful systems, and the simulations that are run on them. Moreover, as we stand on the cusp of a transformative phase in computational biology, this article offers a contemplative glance into the future, speculating on the profound implications of artificial intelligence and quantum computing for large-scale biomolecular simulations. •The latest advances in large scale biomolecular simulation make it a powerful tool for both post-fact rationalisation and prediction of biomolecular phenomena.•The largest systems can enable paradigm shifting simulation capabilities, but only when the software and workflow capabilities are optimized to fully utilise the system.•Properly deployed, AI enables significant improvements in the speed / accuracy ratio through powerful predictive models, intelligent steering and faster, highly accurate, potentials.•Quantum computing is an emerging paradigm which has the potential to further revolutionise the field, although larger high-fidelity systems will be required to fulfil this potential.