How does it really move? Recent progress in the investigation of protein nanosecond dynamics by NMR and Simulation

Olof Stenström (1) , Candide Champion (2) , Marc Lehner (2) , Guillaume Bouvignies (1) , Sereina Riniker (2) , Fabien Ferrage (1)

1 LBM UMR 7203 - Laboratoire des biomolécules
2 D-CHAB - Department of Chemistry and Applied Biosciences [ETH Zürich]

Nuclear magnetic resonance (NMR) spin relaxation experiments currently probe molecular motions on timescales from picoseconds to nanoseconds. The detailed interpretation of these motions in atomic detail benefits from complementarity with the results from molecular dynamics (MD) simulations. In this mini-review, we describe the recent developments in experimental techniques to study the backbone dynamics from 15 N relaxation and side-chain dynamics from 13 C relaxation, discuss the different analysis approaches from model-free to dynamics detectors, and highlight the many ways that NMR relaxation experiments and MD simulations can be used together to improve the interpretation and gain insights into protein dynamics.

Mots clés: Molecular dynamics simulations; NMR relaxation; NMR spectroscopy; Protein dynamics

Domaines: Chimie théorique et/ou physique; Biophysique; Biologie structurale [q-bio.BM]

Olof Stenström, Candide Champion, Marc Lehner, Guillaume Bouvignies, Sereina Riniker, et al.. How does it really move? Recent progress in the investigation of protein nanosecond dynamics by NMR and Simulation. Current Opinion in Structural Biology, 2022, 77, pp.102459. ⟨10.1016/j.sbi.2022.102459⟩. ⟨hal-03864085⟩