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

Figure 5

Tertiary versus quaternary transition during simulation T.HC3-3 (compare Figure 3C).

Projection onto the quaternary transition vector connecting R and T X-ray structures (x-axis) is plotted versus the projection onto the tertiary transition vectors connecting the r and t structures of the (A) α1, (B) α2, (C), β1, and (D) β2 subunit. The projections were normalized such that −1 corresponds to the r/R state, and +1 to the t/T state. The color indicates the simulation time. The quaternary transition occurs simultaneously to the tertiary transition of the β subunits.

Figure 5

doi: https://doi.org/10.1371/journal.pcbi.1000774.g005