Comparative simulative analysis and design of single-chain self-assembled protein cages

Fei Xiao (Author), Longfei Luo (Author), Xin Liu (Author), Ajasja Ljubetič (Author), Nengzhi Jin (Author), Roman Jerala (Author), Guang Hu (Author)

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.

Keywords

biokemija;proteini;beljakovine;nanostrukture;dinamične lastnosti;chemical structure;conformation;genetics oligomers stability;

Data

Language:	English
Year of publishing:	2024
Typology:	1.01 - Original Scientific Article
Organization:	KI - National Institute of Chemistry
Publisher:	American Chemical Society
UDC:	577
COBISS:	208525059
ISSN:	1520-5207
Views:	66
Downloads:	20
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	Slovenian
Secondary keywords:	Lipidi;Biofizikalna kemija;
Embargo end date (OpenAIRE):	2025-07-04
Source comment:	Nasl. z nasl. zaslona; Opis vira z dne 23. 9. 2024 ;
Pages:	str. 6272-6282
Volume:	ǂVol. ǂ128
Issue:	ǂiss. ǂ26
Chronology:	2024
DOI:	10.1021/acs.jpcb.4c01957
ID:	25202136