20.500.12556/DiRROS-20507 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. chemical structure conformation genetics oligomers stability biokemija proteini beljakovine nanostrukture dinamične lastnosti true false true American Chemical Society The Journal of Physical Chemistry B Angleški jezik Slovenski jezik © 2024 American Chemical Society Neznano 2024-10-03 09:22:20 2024-10-03 09:46:42 2024-10-04 03:35:24 0000-00-00 00:00:00 2024 0 0 Nasl. z nasl. zaslona; Opis vira z dne 23. 9. 2024 ; str. 6272-6282 iss. 26 Vol. 128 2024 0000-00-00 PostprintKoncna Objavljeno NiDoloceno 0000-00-00 0000-00-00 2024-01-01 2025-07-04 577 1520-5207 10.1021/acs.jpcb.4c01957 208525059 https://pubs.acs.org/doi/full/10.1021/acs.jpcb.4c01957 1 3b0249ee-8158-11ef-a5bf-001a4af901a5 https://dirros.openscience.si/Dokument.php?lang=slv&id=28903 RAZ_Xiao_Fei_2024.pdf RAZ_Xiao_Fei_2024.pdf 1 54C6D70FBEC5796B7BC08A1BABDED5DB 8f79522f36e766e19f5ef1713b196a0354100a09a6f618d35544c0f077c992c7 430b8060-815b-11ef-a5bf-001a4af901a5 https://dirros.openscience.si/Dokument.php?lang=slv&id=28905 Kemijski inštitut 0 0 0