Establishing the Accessible Computational Regimes for Biomolecular Simulations at Exascale

The ExaBioSim research team is a community of experts in biomolecular simulation that use High Performance Computing (HPC) with the ambition to build a strong and inclusive community, and to push the frontiers of biomolecular simulations into the Exascale era. We collectively represent the diverse range of computations employed to understand molecular biology, from quantum chemistry of enzyme catalysis up to the dynamics of sub-cellular ultra-structures, such as cell walls and organelles. Biomolecular simulations have important applications in the healthcare and pharmaceutical industries, for example in computer aided drug design, and can enhance the data we extract from experiments, such as for cryo-electron microscopy. Currently, the computational expense of biomolecular simulations can limit their predictive power, so here we explore the potential of Exascale to overcome these limitations.