A new computer is now up and running, providing David Wales’ group with a 500 core computer cluster server to carry out calculations of how molecules and bulk systems self-organise.
Funded by the European Research Council, the computer will allow the group to implement novel computational methods based on the analysis of the potential energy landscape. These will be used in a wide range of applications, from materials chemistry to more biological projects.
‘Rates, mechanisms and pathways will be characterised for a systems ranging from soft and condensed matter, through atomic and molecular clusters, to proteins and nucleic acids,’ David explains. ‘Structure prediction is another key aspect of this research programme, with a particular emphasis on proteins associated with variable pathogens, such as the influenza virus.’
He is working with numerous collaborators on these projects, including colleagues in the chemistry, physics and zoology departments here in Cambridge. Installing the computer itself was a significant project, and Catherine Pitt from the computer officers’ team carried out the vast majority of the work.