Modeling the Dynamics of Protein–Protein Interfaces, How and Why? - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Molecules Année : 2022

Modeling the Dynamics of Protein–Protein Interfaces, How and Why?

Ezgi Karaca
  • Fonction : Auteur
  • PersonId : 1132592
Chantal Prevost

Résumé

Protein–protein assemblies act as a key component in numerous cellular processes. Their accurate modeling at the atomic level remains a challenge for structural biology. To address this challenge, several docking and a handful of deep learning methodologies focus on modeling protein–protein interfaces. Although the outcome of these methods has been assessed using static reference structures, more and more data point to the fact that the interaction stability and specificity is encoded in the dynamics of these interfaces. Therefore, this dynamics information must be taken into account when modeling and assessing protein interactions at the atomistic scale. Expanding on this, our review initially focuses on the recent computational strategies aiming at investigating protein–protein interfaces in a dynamic fashion using enhanced sampling, multi-scale modeling, and experimental data integration. Then, we discuss how interface dynamics report on the function of protein assemblies in globular complexes, in fuzzy complexes containing intrinsically disordered proteins, as well as in active complexes, where chemical reactions take place across the protein–protein interface.
Fichier principal
Vignette du fichier
molecules-27-01841-v2.pdf (1.51 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-03643994 , version 1 (17-04-2022)

Identifiants

Citer

Ezgi Karaca, Chantal Prevost, Sophie Sacquin-Mora. Modeling the Dynamics of Protein–Protein Interfaces, How and Why?. Molecules, 2022, 27 (6), pp.1841. ⟨10.3390/molecules27061841⟩. ⟨hal-03643994⟩
35 Consultations
94 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More