Free energy guided sampling on Beta3S

The video shows the progression of the cut-based free energy profile of the three-stranded antiparallel β-sheet miniprotein Beta3S when sampled with FEGS. FEGS operates in two phases: exploration and refinement. During exploration, FEGS continuously restarts simulations (in parallel) from points that are kinetically far away from the reference estate (here, the folded structure). During refinement, simulations are continuously reseeded from the current estimate of the Boltzmann-distribution (evenly spaced across the profile) until convergence is reached. In the video, it is worth noting how quickly the system escapes the single homogeneous basin it populates at the beginning. In the refinement part, the population of the native state recovers much more slowly.