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. Author manuscript; available in PMC: 2023 Mar 30.
Published in final edited form as: Phys Chem Chem Phys. 2022 Mar 30;24(13):7653–7665. doi: 10.1039/d2cp00274d

Figure 2.

Figure 2.

(a) Computed PMF for the sidechain isomerization of Tyr32 as characterized by the C-CA-CB-CG dihedral angle. The two minima of the PMF correspond to the “Tyr32out” and “Tyr32in” substates, respectively, as illustrated by the corresponding snapshots colored in green and purple, respectively. (b) The distance between the O3G oxygen of GTP and HO bond of Tyr32 during an unbiased MD trajectory of 4 μs duration. The PMF for Tyr32 isomerization computed based on this trajectory is shown as an inset.