COMBINED THEORETICAL MD & EXPERIMENTAL NMR ANALYSIS OF IONIC OLIGOSACCHARIDES

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。Almond博士将进行核磁共振实验，以帮助我们开发带电糖类的力场参数，例如糖醛酸。特别是，他将对葡萄糖醛酸和半乳糖醛酸寡聚体的剩余偶极偶合值进行测量。我们将共同合作，从相同的寡糖的大量溶剂化MD模拟中衍生出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.