NMMD: Efficient cryo-EM flexible fitting based on simultaneous Normal Mode and Molecular Dynamics atomic displacements - Archive ouverte HAL
Article Dans Une Revue Journal of Molecular Biology Année : 2022

NMMD: Efficient cryo-EM flexible fitting based on simultaneous Normal Mode and Molecular Dynamics atomic displacements

Résumé

Atomic models of cryo electron microscopy (cryo-EM) maps of biomolecular conformations are often obtained by flexible fitting of the maps with available atomic structures of other conformations (e.g., obtained by X-ray crystallography). This article presents a new flexible fitting method, NMMD, which combines normal mode analysis (NMA) and molecular dynamics simulation (MD). Given an atomic structure and a cryo-EM map to fit, NMMD simultaneously estimates global atomic displacements based on NMA and local displacements based on MD. NMMD was implemented by modifying EMfit, a flexible fitting method using MD only, in GENESIS 1.4. As EMfit, NMMD can be run with replica exchange umbrella sampling procedure. The new method was tested using a variety of EM maps (synthetic and experimental, with different noise levels and resolutions). The results of the tests show that adding normal modes to MD-based fitting makes the fitting faster (40% in average) and, in the majority of cases, more accurate.
Fichier principal
Vignette du fichier
NMMD_2022_HAL.pdf (16.56 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03577246 , version 1 (16-02-2022)

Identifiants

Citer

Rémi Vuillemot, Osamu Miyashita, Florence Tama, Isabelle Rouiller, Slavica Jonic. NMMD: Efficient cryo-EM flexible fitting based on simultaneous Normal Mode and Molecular Dynamics atomic displacements. Journal of Molecular Biology, 2022, 434 (7), pp.167483. ⟨10.1016/j.jmb.2022.167483⟩. ⟨hal-03577246⟩
132 Consultations
57 Téléchargements

Altmetric

Partager

More