Abstract
In this thesis, we report on our studies of water dynamics and structure in various biological environments which include: the surfaces of proteins and various oligosaccharides, the intervening space between proteins; and in the vicinity of cryoprotectant di-saccharides in the liquid and ice phases. From a theoretical perspective, we propose methodology to compute diffusivity and residence times on the surface of biomolecules. In particular our proposed algorithm to compute residence times appears to be better in dealing with poor statistics associated with the number of water molecules that remain on a surfaces for extended times. The type of linkage between monomers and the anomeric configuration all play a major role in determining the structure and dynamics of water on the surface of carbohydrates. Abstract Approved: Thesis SupervisorApproved: Thesis Supervisor Title and Department
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