Fig. 4: The “Tube-to-MT” conversion revealed by MD simulations.

a, b Two snapshots of the MD simulations show different lateral interactions. The dominant amino acid residues are listed in the “Tube-bond” interface (a) and “MT-bond” interface (b). The tubulin model is depicted as a ribbon structure, with key residues represented as sticks. Dark orange and light purple indicate the adjacent tubulin subunits. c The violin plots demonstrate the distribution of effective simulated time in three main states of “Tube-bond Formation” (blue), “Tube-bond Dissociation” (green) and “MT-bond Formation” (red). d–g Snapshots of the MD simulations show the lateral interface between two tubulin monomers during the process of “Tube-bond Formation” (d, e), “Tube-bond Dissociation” (f) and “MT-bond Formation” (g). The dominant residues are shown as sticks.