CARB 9 |
| Computational methods can contribute unique insight into the relationship between oligosaccharide structure and biological function. Perhaps in no other field can biomolecular simulations make as major a contribution, whether they serve to provide models to assist in the interpretation of otherwise insufficient experimental data, or to provide a priory models for the structure of oligosaccharides, or insight into the mechanisms of carbohydrate recognition. While their promise is great, the potential for computational methods to provide misleading information must be recognized. When applied to experimentally underdetermined systems, tere is clearly a need to establish the accuracy and suitability of the computational method. Examples of the strengths and limitations of molecular dynamics simulations, and related methods for computing binding energies, will be provided with particular emphasis being placed on antibody-carbohydrate antigen systems. |
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Carbohydrate Recognition Mechanisms and Applications
9:00 AM-12:15 PM, Monday, 27 March 2006 Georgia World Congress Center -- B409, Oral
Division of Carbohydrate Chemistry |