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Evolution of the PMF calculation on Met-enkephalin using self-learning umbrella sampling. (a) The location of the initial umbrella sampling windows and a corresponding structure of Met-enkephalin are shown. (b-h) 2D-PMFs are shown for selected cycles of the self-learning umbrella sampling process, as well as the reference 2D-PMF (i). A free energy value of 3 kcal/mol was used as threshold in the self-learning process.
