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Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation

Figure 3

Quaternary T→R transitions in Hb simulations with protonated His(β)146.

(A–C) Projections of Hb structures during simulations T.HC3-1 to T.HC3-3 on the two eigenvectors derived from a PCA of the T, R, and R2 X-ray structures. The color encodes the rotRMSD to the R X-ray structure. Full quaternary transitions of Hb occur during simulation time. (D) rotRMSD of simulations T.HC3-1 to T.HC3-3 to the R X-ray structure.

Figure 3