LAUSR

Significance Current molecular dynamics simulations have the capability to faithfully describe chemical reactions, nucleation, and protein folding events, providing essential information to drive the progress of technologies like catalysis and drug discovery. Nevertheless, even with the fastest supercomputers, a significant portion of these phenomena remains beyond the reach of standard simulations due to waiting times that can exceed billions of CPU years. While enhanced sampling techniques like path sampling allow for exponentially faster study of these events, obtaining converged results in experimentally relevant systems still typically spans from months to years. Here, we apply four innovative algorithmic enhancements that transform the state-of-the-art path sampling algorithm, replica exchange transition interface sampling (RETIS), into ∞ RETIS, allowing convergence in a matter of days.