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Updated: Jul 9, 2025

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
Published on: August 9, 2024
Biomolecular dynamics in the 21st century
Charles L Brooks1, Alexander D MacKerell2, Carol B Post3
1University of Michigan, Department of Chemistry, Ann Arbor, MI 48109, USA.
None:
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.
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