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Conformations and Interactions of Biologically Relevant Molecules

Final Report Summary - CONFBIO (Conformations and Interactions of Biologically Relevant Molecules)

Over the four year period of the Marie Curie CIG Fellowship, a new 2-8 GHz broadband rotational spectrometer unique in the UK has been designed and set up, and it is fully operational. The spectrometer implements bespoke heating and laser ablation nozzles, which allow the investigation of liquids with low vapour pressures and organic solids. With this instrument several archetypal odorants and their interactions with water and ethanol have been studied, obtaining new conformational and structural data, and benchmarking theoretical approaches. Results from these investigations made clear that an accurate description of dispersion interactions, which are significant as molecular size increases, is still a challenge for theoretical methods. The study of complexes with water revealed a remarkable number of configurations of water molecules around odorants, which yields information on the first steps of solvation. Studies with ethanol provide the first glimpse on the interaction of mimics of amino acid side chains with odorants. In addition, computational calculations on modified amino acids have been performed.
The fellow holds a permanent position at her host institution and has established her own laboratory as an independent researcher. She has established new collaborations with researchers at the host institution and beyond, and with industry. The support of the host institution and the award of a Marie Curie CIG have been crucial for the development of the research activities of the fellow.