Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
Figure 2
Dihedral angles in prolyl isomerisation.
The dihedral angles ω and ζ identify the trans (∼±180°) or cis (∼0°) conformation. The angle ψ determines the rotation along Cα(i)-C(i) bond. The dihedral angles χ0, χ1, χ2, χ3 and χ4 measures the puckering of the proline ring.