To compare with the conventional MD approach, we applied af2rave to generate 640 structures using AlphaFold2 for the same sequence. These structures were projected onto the TICA space derived from the long MD trajectory (Figure , pink dots), and remarkably, they spanned all four basins without additional simulation. The feature selection module of af2rave then automatically identified 200 collective variables (CVs) from all possible C α pairwise distances. To maximize conformational coverage while minimizing computational cost, we increased the number of cluster centers and reduced individual simulation lengths, maintaining a total workload of approximately 1 µs. By applying a smaller distance threshold during clustering, 21 representative configurations were selected as initial structures (Figure , blue stars). Each was simulated for 50 ns (instead of 100 ns), yielding a total simulation time of 1.05 µs.