DEFINING FURANOSE RING CONFORMATIONS & FORCE FIELD DEVELOPMENT

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 呋喃糖环在生物学中的重要性怎么强调都不过分。发现这些部分作为核酸、细菌、寄生虫和真菌细胞壁多糖以及其它天然产物的成分。呋喃糖环的构象偏好由于其固有的灵活性而难以确定;这些环可以采用各种包络和扭曲构象。GLYCAM 06在预测吡喃糖的环构象方面是准确的，但在预测呋喃糖的环构象方面还有待改进。实验值如3 J偶合常数、NOE值等可用于识别和解决GLYCAM 06对呋喃糖的预测问题，使GLYCAM 06能准确预测呋喃糖的环构象。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. It is difficult to overstate the importance of the furanose ring in biology. These moieties are found as constituents of nucleic acids, bacterial, parasitic, and fungal cell wall polysaccharides, as well as other natural products. The conformational preferences of furanose rings are difficult to determine due to their inherent flexibility; these rings can adopt various envelope and twist conformations. GLYCAM06 is proved accurate in predicting pyranose's ring conformation, but it needs to be improved for furanoses ring conformation. Experimental values, such as 3J coupling constants, NOE values, and so on, could be used to identify and solve the problem of GLYCAM06 for furanoses and make GLYCAM06 accurate to predict the ring conformation of furanoses.