Molecular Dynamics Simulation for All

Neuron. 2018 Sep 19;99(6):1129-1143. doi: 10.1016/j.neuron.2018.08.011.


The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery has expanded dramatically in recent years. These simulations capture the behavior of proteins and other biomolecules in full atomic detail and at very fine temporal resolution. Major improvements in simulation speed, accuracy, and accessibility, together with the proliferation of experimental structural data, have increased the appeal of biomolecular simulation to experimentalists-a trend particularly noticeable in, although certainly not limited to, neuroscience. Simulations have proven valuable in deciphering functional mechanisms of proteins and other biomolecules, in uncovering the structural basis for disease, and in the design and optimization of small molecules, peptides, and proteins. Here we describe, in practical terms, the types of information MD simulations can provide and the ways in which they typically motivate further experimental work.

Keywords: MD simulations; allostery; biomolecular simulation; conformational change; drug design; drug discovery; experimental design; protein; structural biology.

Publication types

  • Research Support, N.I.H., Extramural
  • Review

MeSH terms

  • Computational Biology*
  • Humans
  • Molecular Biology / methods
  • Molecular Dynamics Simulation*
  • Peptides / analysis
  • Protein Conformation*
  • Proteins / chemistry*
  • Proteins / metabolism


  • Peptides
  • Proteins