Figure 2.

MD T4-Lysozyme Ensembles

Projections of two repeats of a particular MD run onto the PCA of the crystal structures are shown (blue and yellow dots), with snapshots taken every 100 ps. Similarly to Figure 1, in each graph the projections of the crystals are also shown (black dots).

(A) 50-ns MD runs starting from the closed structure (PDB: 2LZM).

(B) 50-ns MD runs starting from the open structure (PDB: 169L).

(C) 20-ns targeted MD runs starting from the closed structure and targeting the open structure.

(D) 20-ns targeted MD runs starting from the open structure and targeting the closed structure.