COMBINED THEORETICAL MD & EXPERIMENTAL NMR ANALYSIS OF IONIC OLIGOSACCHARIDES

本子项目是利用由NIH/NCRR资助的中心赠款提供的资源的众多研究子项目之一。子项目和研究者（PI）可能已经从另一个NIH来源获得了主要资金，因此可以在其他CRISP条目中表示。列出的机构是中心的，不一定是研究者的机构。阿尔蒙德博士将进行核磁共振实验，以协助我们开发带电糖的力场参数，如糖醛酸。特别地，他将测量葡萄糖醛酸和半乳糖醛酸低聚物的剩余偶极偶联值。我们将共同合作，从相同寡糖的广泛溶剂化MD模拟中推导出rdc。

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. Dr. Almond will perform NMR experiments to assist in our development of force field parameters for charged sugars, such as uronic acids. In particular, he will perform measurements of residual dipolar coupling values for oligomers of glucuronic and galacturonic acids. We will jointly collaborate on the derivation of RDCs from extensive solvated MD simulations of the same oligosaccharides.