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Free energy as a function of the binding CV calculated from the multiple walker metadynamics simulations. In each graph, the global minimum was set to zero. The part of the curve, for which the CV difference CV to the minimum is less or equal to 3 Å, is colored in red. (a) Histamine in complex with the H1 receptor, (b) adrenaline, and (c) alprenolol both in complex with the adrenoceptor.
