Conformational Sampling and Nucleotide-Dependent Transitions of the GroEL Subunit Probed by Unbiased Molecular Dynamics Simulations
Figure 1
(A) Experimentally obtained structures projected onto the two first principal components (PC). The inset shows the eigenvalue spectrum representing the percentage of the total variance captured by the corresponding eigenvector. Labels besides each point indicate the cumulative sum of the total variance accounted for in all lower number eigenvectors. (B) Visualization of PC1 of the X-ray structures, which consists of a downward tilt and rotation of the apical domain, along with a downward tilt of helix M in the intermediate domain. Internal helix motion is also observed within the equatorial domain along with flapping loop motion (residues 36-51).