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. 2014 Jun 30;111(28):10203–10208. doi: 10.1073/pnas.1404220111

Fig. 1.

Fig. 1.

Ensembles of structures representing the conformational fluctuations of cyclophilin A in the trans-bound (A), the cis-bound (B), and the free (C) states. The ensembles have been determined using backbone chemical shifts as replica-averaged restraints (free state) and backbone chemical shifts and interchain NOEs replica-averaged restraints (bound state). The simulations were performed with a modified version of GROMACS, using the Amber99SB*-ILDN force-field and applying the CamShift and NOE restraints over two replicas (37). More details are provided in SI Text.