Recent Developments in Data-Assisted Modeling of Flexible Proteins.
chemical cross-linking coupled with mass spectroscopy
coarse graining
conformational ensembles
data-assisted modeling
molecular dynamics
nuclear magnetic resonance
proteins
small-angle X-ray scattering
Journal
Frontiers in molecular biosciences
ISSN: 2296-889X
Titre abrégé: Front Mol Biosci
Pays: Switzerland
ID NLM: 101653173
Informations de publication
Date de publication:
2021
2021
Historique:
received:
27
08
2021
accepted:
06
12
2021
entrez:
10
1
2022
pubmed:
11
1
2022
medline:
11
1
2022
Statut:
epublish
Résumé
Many proteins can fold into well-defined conformations. However, intrinsically-disordered proteins (IDPs) do not possess a defined structure. Moreover, folded multi-domain proteins often digress into alternative conformations. Collectively, the conformational dynamics enables these proteins to fulfill specific functions. Thus, most experimental observables are averaged over the conformations that constitute an ensemble. In this article, we review the recent developments in the concept and methods for the determination of the dynamic structures of flexible peptides and proteins. In particular, we describe ways to extract information from nuclear magnetic resonance small-angle X-ray scattering (SAXS), and chemical cross-linking coupled with mass spectroscopy (XL-MS) measurements. All these techniques can be used to obtain ensemble-averaged restraints or to re-weight the simulated conformational ensembles.
Identifiants
pubmed: 35004845
doi: 10.3389/fmolb.2021.765562
pii: 765562
pmc: PMC8740120
doi:
Types de publication
Journal Article
Review
Langues
eng
Pagination
765562Informations de copyright
Copyright © 2021 Czaplewski, Gong, Lubecka, Xue, Tang and Liwo.
Déclaration de conflit d'intérêts
The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
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