2026-07-072026-07-07http://salesiana.dossiersoluciones.com/handle/123456789/85686We report the reproducible first-principles folding of the 40 amino acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy forcefield. Six of twenty simulations using an adapted basin-hopping method converged to better than 3 Åbackbone RMS deviation to the experimental structure. Using over 60,000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.5 pages 3 figures, high quality color figures available by requestBiological PhysicsComputational PhysicsBiomoleculestext