Fig. 7.

Strain build-up and tubule destabilization captured by all-atom simulations. (A) Atomistic models of building block 1 and of the unperturbed original tubule. (B) Energy absorbed by the tubule (∆E, values per-monomer) as a function of the percentage of cis form. (C) Deviation from the ordered arrangement of the monomers in unperturbed 1 (∆Φ, in percentage), as a function of the percentage of cis form. Data are averaged data from three replica simulations. (D) Snapshots of tubule from 1 at the start (0%) and once trans-to-cis isomerization has reached 20%. Aromatic units are colored gray, internal water molecules are colored red while external water molecules are blue (PEG groups are not shown for clarity; they appear as voids). Above 20% of trans-to-cis isomerization, water diffuses in and out of holes in the structure (black circle).