Comparative Simulative Analysis and Design of Single-Chain Self-Assembled Protein Cages

Coiled-coil protein origami (CCPO) is a modular strategy
for the
de novo design of polypeptide nanostructures. It represents a type
of modular design based on pairwise-interacting coiled-coil (CC) units
with a single-chain protein programmed to fold into a polyhedral cage.
However, the mechanisms underlying the self-assembly of the protein
tetrahedron are still not fully understood. In the present study,
18 CCPO cages with three different topologies were modeled in silico.
Then, molecular dynamics simulations and CC parameters were calculated
to characterize the dynamic properties of protein tetrahedral cages
at both the local and global levels. Furthermore, a deformed CC unit
was redesigned, and the stability of the new cage was significantly
improved.