Towards a fundamental understanding of the functioning of crystal sponges: Complementary insights from lab and in silico experiments

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The aim of this programme of research is to provide a data-driven, fast screening approach to inform experimentalists of the likelihood of a particular analyte successfully soaking into a Crystal Sponge. The work will test and develop a methodology and set of computational approaches capable of performing studies which will ultimately lead to a Crystal Sponge screening product. There are two fundamental processes that need to be considered: how the analyte travels into the pore and the corresponding conformational changes. This studentship will combine a range of new and established experimental and computational approaches to study the influence of the degree of structural flexibility on the soaking process. This combined approach will provide the basis for both additional research into fundamental understanding of Crystal Sponge soaking and the development of a methodology to provide a Crystal Sponge service with a screening capability. The three specific high-level objectives are: 1. Assess the viable conformational options available to an analyte, both in solution and in the pore of the Crystal Sponge. 2. Determine the influence of the Crystal Sponge itself. 3. Initial study of the transport mechanism into the pore.