these studies will then be compared statistically to experimental observations. Additionally, we will analyze the effects that the level of structure optimization have in the results of ab initio 13C chemical shift calculations. Different reports indicate
Our ultimate goal will be the use of similar methodologies in the study of
conformation and dynamics of carrageenans, large natural polysaccharides used extensively in the food and pharmaceutical industries.
Acknowledgments
This work was partially supported by the NSCA under grant CHE990009N, and
used the University of Kentucky HP/Convex Exemplar SPP-2200 supercomputer. The authors also wish to thank Ivana Mihalek, CCS - University of Kentucky, for her invaluable assistance during the initial setup of the shielding calculations.
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