Biological processes such as molecular recognition, membrane transport, and the folding and unfolding of proteins, occur when the molecules involved have appropriate structures and interact in a specific way. We are interested in understanding the structural preferences of biologically relevant molecules and how these preferences are affected by interactions with other molecules.
Specific interests are:
- Characterisation of the microsolvation of biomolecules. The aim is to determine how the first steps of solvation proceed by examining small biomolecules surrounded by an increasing number of water molecules.
- Structural determination of biomolecular complexes, to examine the effect of specific binding partners on the preferred form of a biological molecule and to determine interaction sites.
Biologically relevant molecules present themselves in a variety of conformers, tautomers, and isomers that make their study particularly challenging. Our research involves the application of cutting edge spectroscopic methods (broadband rotational spectroscopy) in combination with molecular modelling to distinguish between different conformations and determine non-covalent intra- and intermolecular interactions.
Research keywords: ab initio; biomolecules; biomolecular interactions; conformations; DFT; hydrogen bonds; interstellar chemistry; laser ablation; rotational spectroscopy; structural determination
Biomolecular Systems, Ab Initio M.D., Ab Initio Random Struc Search, Structure Prediction, Interstellar Chemistry