Molecular dynamics simulations in biology

Nature. 1990 Oct 18;347(6294):631-9. doi: 10.1038/347631a0.


Molecular dynamics--the science of simulating the motions of a system of particles--applied to biological macromolecules gives the fluctuations in the relative positions of the atoms in a protein or in DNA as a function of time. Knowledge of these motions provides insights into biological phenomena such as the role of flexibility in ligand binding and the rapid solvation of the electron transfer state in photosynthesis. Molecular dynamics is also being used to determine protein structures from NMR, to refine protein X-ray crystal structures faster from poorer starting models, and to calculate the free energy changes resulting from mutations in proteins.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical*
  • Computer Simulation
  • Electrochemistry
  • Hemoglobins / chemistry
  • Magnetic Resonance Spectroscopy
  • Models, Chemical
  • Molecular Structure
  • Mutation
  • Myoglobin / chemistry
  • Photosynthesis
  • Proteins / chemistry*
  • Thermodynamics
  • X-Ray Diffraction


  • Hemoglobins
  • Myoglobin
  • Proteins