The concepts of globule and random coil were developed to describe the phases of homopolymers and then used to characterize the denatured state of structured cytosolic proteins and intrinsically disordered proteins. Using multi-scale molecular dynamics simulations, we were able to explore the conformational space of the disordered conformations of both types of protein under biological conditions in an affordable amount of computational time. By studying the size of the protein and the density correlations in space, we conclude that the standard phases of homopolymers and the tools to detect them cannot be applied straightforwardly to proteins.

The standard coil or globule phases cannot describe the denatured state of structured proteins and intrinsically disordered proteins / F. Righini, G. Potel, R. Capelli, G. Tiana. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 162:13(2025 Apr 07), pp. 135103.1-135103.10. [10.1063/5.0257525]

The standard coil or globule phases cannot describe the denatured state of structured proteins and intrinsically disordered proteins

G. Potel
Secondo
;
R. Capelli
Penultimo
;
G. Tiana
Ultimo
2025

Abstract

The concepts of globule and random coil were developed to describe the phases of homopolymers and then used to characterize the denatured state of structured cytosolic proteins and intrinsically disordered proteins. Using multi-scale molecular dynamics simulations, we were able to explore the conformational space of the disordered conformations of both types of protein under biological conditions in an affordable amount of computational time. By studying the size of the protein and the density correlations in space, we conclude that the standard phases of homopolymers and the tools to detect them cannot be applied straightforwardly to proteins.
Settore PHYS-04/A - Fisica teorica della materia, modelli, metodi matematici e applicazioni
Settore PHYS-06/A - Fisica per le scienze della vita, l'ambiente e i beni culturali
7-apr-2025
https://pubs.aip.org/aip/jcp/article-abstract/162/13/135103/3341536/The-standard-coil-or-globule-phases-cannot?redirectedFrom=fulltext
Article (author)
File in questo prodotto:
File Dimensione Formato  
JCP25-AR-00110.pdf

accesso aperto

Tipologia: Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione 661.07 kB
Formato Adobe PDF
661.07 kB Adobe PDF Visualizza/Apri
135103_1_5.0257525.pdf

accesso riservato

Tipologia: Publisher's version/PDF
Dimensione 6.79 MB
Formato Adobe PDF
6.79 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/1157245
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 0
  • ???jsp.display-item.citation.isi??? 0
  • OpenAlex ND
social impact