The conformational shape of biomolecules

The conformational shape of biomolecules and their interactions with the surrounding environment including water are critical to their functioning. Laser-based gas phase spectroscopy, combined with ab initio calculations, generates precise molecular structural information on molecules such as neurotransmitters that provide a rigorous platform for understanding their behaviour and, ultimately, rationalising drug design.

Many neurotransmitter molecules are comprised of an aromatic ring linked to a flexible alkylamine side chain. Comparison of theoretical simulations with experimental IR-UV spectra reveals the preferred arrangements of those chains, which is governed in turn by non-covalent, intramolecular interactions such as NH…pi type hydrogen bonds.

We are exploring how this class of neurotransmitters differs to those with constrained side chains. We are also measuring hydrogen bonding interactions between water molecules and various functional groups such as nitriles, halogens, and thiols by making and studying size specific clusters.