Comparative Simulative Analysis and Design of Single-Chain Self-Assembled Protein Cages.
J Phys Chem B
; 128(26): 6272-6282, 2024 Jul 04.
Article
em En
| MEDLINE
| ID: mdl-38904939
ABSTRACT
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Proteínas
/
Simulação de Dinâmica Molecular
Idioma:
En
Revista:
J Phys Chem B
Ano de publicação:
2024
Tipo de documento:
Article