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

TY - JOUR

T1 - Single-particle Cryo-EM and molecular dynamics simulations

T2 - A perfect match

AU - Bock, Lars V.

AU - Igaev, Maxim

AU - Grubmüller, Helmut

N1 - Publisher Copyright: © 2024 The Author(s)

PY - 2024/6

Y1 - 2024/6

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85192154879

U2 - 10.1016/j.sbi.2024.102825

DO - 10.1016/j.sbi.2024.102825

M3 - Review article

C2 - 38723560

AN - SCOPUS:85192154879

SN - 0959-440X

VL - 86

JO - Current Opinion in Structural Biology

JF - Current Opinion in Structural Biology

M1 - 102825

ER -