Molecular dynamics

Molecular dynamics is a method that uses Newton’s equations of motion to computationally simulate the time evolution of a set of interacting atoms. Such techniques are dependent on a description of how the molecules will interact – a force field – and are popular in materials chemistry, biochemistry and biophysics.

Latest Research and Reviews

News and Comment

  • Research Highlights |

    Water–surface interactions are strongly influenced by the polar or non-polar nature of the chemical groups on the surface. Jacob Monroe and Scott Shell used molecular dynamics simulations and genetic algorithms to show that the specific patterns of such functionalities effect water dynamics.

    • Gabriella Graziano
  • News and Views |

    State-of-the-art quantum simulations predict that solvent molecules may partner with a solute in solution to form stable chemically distinct coordination species that interconvert from one to another. The solvent would thus be directly implicated in chemical reactions.

    • Gilles H. Peslherbe
    Nature Chemistry 10, 899-900
  • News and Views |

    Potassium channels rapidly move K+ ions across cell membranes while blocking Na+, but how these two effects are achieved simultaneously has remained unclear. Now, extensive molecular simulations show a single mechanism that features fully dehydrated ions can explain both rapid transport and impeccable selectivity.

    • Ben Corry
    Nature Chemistry 10, 799-800