Based on three decades of developing software tools for the scientific community, we identified several key areas in biocatalysis where quantum computing could be applied (Figure ). Our suite of fifteen software tools () currently handles 55,000 jobs annually via web servers. The increasing complexity of workflows and the expanding user base make incorporating methods like quantum mechanics or molecular dynamics challenging. For example, a new version of Caver Web will analyze access tunnels in multiple protein structures obtained by molecular dynamic simulations , but we will simulate only 20 nanosecond trajectories. Large protein conformational changes occur on micro-or millisecond timescales, requiring a million-fold speedup to capture functionally relevant conformations.