We are involved in the development of theoretical models and in collaborations with experimental groups of diverse horizons within the Alberta Ingenuity Centre for Carbohydrate Science.
One research area is the study of the conformations of floppy furanosides. We have very recently proposed an approach that allows the accurate prediction of rotamer populations and puckering for these challenging systems (
J. Chem. Theory Comput. 2007).We are currently studying the solvation structure around these sugar molecules (see figure on the right where hydrogen (white) and oxygen (red) densities are depicted). The next phases of this project include extensions to large oligomers and the study of quantum effects via the use of Feynman path integral techniques. This work is done in collaboration with the organic chemistry group of Professor
Todd Lowary.
Another project (collaboration with J. Klassen, Alberta) is the study of protein-ligand complexes in the gas phase in order to understand the outcome of recent Mass Spectrometry experiments that point to the preservation of specific intermolecular interactions in the gas phase. We are currently calculating kinetics parameters for those systems. A key question is whether or not crystallographic water molecules can be preserved in a charged gas-phase complex. This situation is depicted on the right where three "deep" crystallographic waters are bound to a protein-carbohydrate complex. Preliminary results indicate long hydrogen-bond lifetimes for the water molecules. A long-term goal is the prediction of solution binding constants for a series of ligands. This last research direction has a great potential of impact in the ligand design and drug discovery fields.
