This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Lactose is a basic building block for many immunogenic oligosaccharides. To better understand how building-block structure affects the three-dimensional conformations of larger oligosaccharides and their immunological consequences, we chose to analyze lactose in detail by NMR using residual dipolar couplings (RDCs) and MD calculations. Recent NMR chemical shift and RDC evidence suggests that alpha- and beta-lactose differ in their three-dimensional structures. However, these NMR detected differences may be due to electronic influences or differences in solvation. In addition, the structural differences found by RDCs may actually reflect a difference in flexibility or the type of motion between the two anomers. MD simulations using GLYCAM, a force field specifically developed for carbohydrates, will help assess the structural and/or dynamic differences between the two anomers. Long timescale MD simulations (100 ns) in water will be conducted to map the details of the sampling of the potential energy surfaces of these two anomers. This collaboration between the Freedberg (NMR) and Woods (MD) groups will lead to a better understanding of structure-function relationships for carbohydrates.
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