Biomolecular dynamics in the 21st century

Biochim Biophys Acta Gen Subj. 2024 Feb;1868(2):130534. doi: 10.1016/j.bbagen.2023.130534. Epub 2023 Dec 6.

Abstract

The relevance of motions in biological macromolecules has been clear since the early structural analyses of proteins by X-ray crystallography. Computer simulations have been applied to provide a deeper understanding of the dynamics of biological macromolecules since 1976, and are now a standard tool in many labs working on the structure and function of biomolecules. In this mini-review we highlight some areas of current interest and active development for simulations, in particular all-atom molecular dynamics simulations.

Keywords: Force field; Sampling; Simulation.

Publication types

  • Review

MeSH terms

  • Crystallography, X-Ray
  • Molecular Dynamics Simulation*
  • Proteins* / chemistry

Substances

  • Proteins