Single-particle Cryo-EM and molecular dynamics simulations: A perfect match.


Bock LV, Igaev M, Grubmüller H


Current Opinion in Structural Biology


Curr Opin Struct Biol. 2024 May 8;86:102825.


Knowledge of the structure and dynamics of biomolecules is key to understanding the mechanisms underlying their biological functions. Single-particle cryo-electron microscopy (cryo-EM) is a powerful structural biology technique to characterize complex biomolecular systems. Here, we review recent advances of how Molecular Dynamics (MD) simulations are being used to increase and enhance the information extracted from cryo-EM experiments. We will particularly focus on the physics underlying these experiments, how MD facilitates structure refinement, in particular for heterogeneous and non-isotropic resolution, and how thermodynamic and kinetic information can be extracted from cryo-EM data.


Pubmed Link