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

被引：0
作者：
Xiao, Fei [1 ,2 ]
Luo, Longfei [1 ]
Liu, Xin [3 ]
Ljubetic, Ajasja [4 ,5 ]
Jin, Nengzhi [6 ]
Jerala, Roman [4 ]
Hu, Guang [1 ,2 ]
机构：
[1] Soochow Univ, Sch Biol & Basic Med Sci, Suzhou Key Lab Pathogen Biosci & Antiinfect Med, MOE Key Lab Geriatr Dis & Immunol,Suzhou Med Coll,, Suzhou 215123, Jiangsu Provinc, Peoples R China
[2] Soochow Univ, Jiangsu Prov Engn Res Ctr Precis Diagnost & Therap, Suzhou 215123, Peoples R China
[3] Soochow Univ, Affiliated Hosp 1, Inst Blood & Marrow Transplantat, Jiangsu Inst Hematol,Med Coll,Collaborat Innovat C, Suzhou 215123, Peoples R China
[4] Natl Inst Chem, Dept Synthet Biol & Immunol, SI-1001 Ljubljana, Slovenia
[5] EN FIST Ctr Excellence, SI-1000 Ljubljana, Slovenia
[6] Gansu Comp Ctr, Key Lab Adv Comp Gansu Prov, Lanzhou 730030, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2024年 / 128卷 / 26期
基金：
欧洲研究理事会; 中国国家自然科学基金;
关键词：
MOLECULAR-DYNAMICS; DNA; NANOCAGE; MODEL; AMBER; NANOMATERIALS; ENCAPSULATION; STABILITY; EQUATIONS; PROGRAM;
D O I：
10.1021/acs.jpcb.4c01957
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：6272 / 6282
页数：11
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