Free Energy Workshop

The Free Energy workshop was held on Tuesday 22 September 2009 at the University of Southampton.

The workshop was run by Dr Julien Michel (Yale University, USA) and Dr Christopher Woods (University of Bristol), who guided participants through the use of free energy calculation techniques used in molecular modelling to compute hydration and binding free energies. The workshop featured commonly used methodologies such as Metropolis Monte Carlo sampling, thermodynamic integration and free energy perturbation. The calculations were performed with the molecular simulation software ProtoMS2 which was developed by Drs Woods and Michel. Delegates learnt how to setup input files, execute free energy calculations and analyse the output files to extract relevant thermodynamic properties. The workshop started with some simple examples before guiding users through how to calculate gas phase and relative hydration free energies and finally relative binding free energies.