James C. Reid*, Debra J. Searles

 

Australian Institute for Bioengineering and Nanotechnology
Building 75
University of Queensland
Brisbane, Queensland, Australia.

 

Molecular dynamics (MD) is an incredibly powerful tool for studying molecular behaviour and motion on the nanoscale.  In recent years a combination of increasing broad access to powerful computer clusters and a proliferation of free (or reasonably priced) and easy to use MD packages has made these techniques available to experimentalists.  This suggests a future where MD simulations become an analytical tool similar to spectroscopy or microscopy. 

In this presentation I will highlight some of the free tools available to perform MD simulations, and use examples from collaborations with polymer chemists to demonstrate how simulations can be used as a tool to help interpret or check experimental data, including projects where much of the computational work was done by the experimentalists. 

Figure 1: Examples of a model polymer and a realistic polymer used in MD simulations for comparison to experimental data.