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Binding free energy calculation for the FKBP/FK506 complex, shown in a similar manner to that for the trypsin/benzamidine complex in Fig. 1. (a) Overall view of the system simulated. (b) Evolution of d against the PaCS-MD cycles. (c) Dissociation pathways obtained by three PaCS-MD simulations. (d) The average free energy profile from three independent PaCS-MD/MSM calculations. The experimentally determined binding free energy is indicated by a green line.
