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Molecular Dynamics Simulations Towards The Understanding of the Cis Trans Isomerization of Proline As A Conformational Switch For The Regulation of Biological Processes

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Figure 2. Contour plot in kcal/mol of the conformational space of unphosphorylated serine and phosphorylated serine in the free substrate, Ace-Ala-Ala-Ser/pSer-Pro-Phe-Nme
Figure 6. Contour plot in kcal/mol of the ω-ψ space of (A) pSer and (B) Pro of the pSer-Pro motif of the substrate analogue, Ace-Ala-Ala-pSer-Pro-Phe-Nme, when bound in the active site of the catalytic domain of Pin1
Figure 7. (A) Probability distribution of the first principal component (PC1) of the Pin1-substrate complex when the ω-bond angle of the pSer-Pro motif of the substrate is in the trans (blue), cis (green), and transition states (red)
Figure 10. The phase space of the -pSer-Pro- motif in the substrate analogue free in solution and in the active site of Pin1
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Phosphorylation effects on the equilibriumof Pin1 substrate analogues Conformational Selection in Pin1 Recognition Figures Diffusion Accounts for the difference in the kinetic rate constants of the

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