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001-es BibID:	BIBFORM073130
035-os BibID:	(cikkazonosító)6360846
Első szerző:	Tüű-Szabó Boldizsár
Cím:	Simulations of higher-order protein assemblies using a fuzzy framework / B. Tüű-Szabó, L. Kóczy, M. Fuxreiter
Dátum:	2018
Megjegyzések:	Spatiotemporal regulation of the biochemical information is often linked to supramolecular organizations proteins and nucleic acids, which generate membraneless cellular organelles. Owing to difficulties in high-resolution structuralstudies, the driving forces of assembling these low-complexity polymers have yet to be elucidated. Polymer physics approaches captured the experimentally demonstrated critical role of binding element multivalency and highlighted the importance of linker solvation. Here we present a simulation method based on a fuzzy mathematical framework. This approach is suitable to handle the heterogeneity of interactions pattern generated by redundant binding motifs and the resulted multiplicity of conformational states. Using a hypothetical polymer, fuzzy simulations recapitulate the experimental observations on valency-dependence and are more efficient than the one-to-one binding model. Systematic studies on binding element affinity and linker dynamics demonstrate that these two factors present alternative scenarios to promote polymerization: stronger binding result in more ordered states, whereas increasing dynamics contributes to heterogeneity and a more favorable entropy of the assembly. We propose that the fuzzy framework could be employed to characterize/predict mutations leading to pathological aggregates.
Tárgyszavak:	Orvostudományok Elméleti orvostudományok idegen nyelvű folyóiratközlemény külföldi lapban
Megjelenés:	BioRxiv. - 2018 (2018), p. 1-10. -
További szerzők:	Kóczy László Fuxreiter Mónika (1969-) (kutató vegyész)
Pályázati támogatás:	GINOP-2.3.2-15-2016-00044 GINOP
Internet cím:	Intézményi repozitóriumban (DEA) tárolt változat DOI Szerző által megadott URL
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