Figure 8
Principal component analysis (PCA) was conducted on four distinct systems which include the spike protein in its free state (APO) as the reference, the activated 6M0J system (comprising the spike RBD domain and ACE2 complex), and two systems with selected inhibitors attached (C3 and C-6E). The cumulative movements derived from the top ten eigenvectors for each of these systems are expressed as percentages in the 2D graph. The color-coded cartoon representation transitions from blue to red and shows the regions of the protein from their initial state to their altered state at the 200 ns simulation period. The residues region where the dominant motions were observed were highlighted in yellow.
