Figure 1. Capsid size, stability, and morphology.

(a) The T = 4 HBV capsid is composed of 120 copies of Cp homodimer, where A (red) and B (beige) quasi-equivalent chains comprise AB dimers, and C (cyan) and D (blue) quasi-equivalent chains comprise CD dimers. (b) A polyhedron of 240 triangular faces was used to estimate capsid inner volume and sphericity; see Materials and methods. Polyhedron shown within a cross-section of the capsid, with fivefold (red spheres), sixfold (beige spheres), and threefold (blue spheres) vertices indicated. (c) Capsid inner volume increased and stabilized within 0.05 µs. (d) Capsid sphericity remained high throughout the simulation.

Figure 1—figure supplement 1. RMSD of complete capsid.

Cα RMSD of the capsid (Å), measured pairwise between sampled conformations, converged to within 5 Å around 0.1 µs. This indicates the total simulation time necessary for the capsid to relax from its crystallographic state and equilibrate to a stable configuration under physiological conditions.