This fixed-term position will be based at the CCDC’s offices in Cambridge UK, although flexible working arrangements will be considered. You will join a diverse organisation where you will work closely with both scientists and software developers, ensuring that you have the wider support network available to achieve your goals. Sitting between academia and industry, you will be able to interact with the CCDC’s wide contact network to demonstrate and validate the outputs of your research and development.
CCDC has several methods for evaluating intermolecular interactions which are valued within the community. IsoStar is a database of interactions that is in turn used for generation of knowledge based fields in applications such SuperStar and Fragment Hotspots (protein cavity interaction analysis tools), and Full Interaction Maps (A small molecule crystal interactions analysis tool.)
The CSD now contains far more data than when IsoStar was first developed (10 times more) and so there is an opportunity to be more selective in the construction of the underlying plots. Early research suggests that it may be possible to generate tailored IsoStar plots which are more informative to the end user.
The successful candidate will undertake research into applying recent methodological developments for characterisation of intermolecular interactions, with a view to ultimately publishing new papers in this space and improving CCDC’s knowledge-based interaction software and services.
In particular, the candidate will investigate methods for improving CCDC’s IsoStar tool to be more discerning. We envisage that these improvements will have positive downstream impacts in our knowledge-based informatics tools by making the conclusions one can draw from them more reliable and domain oriented.