DEFINING FURANOSE RING CONFORMATIONS & FORCE FIELD DEVELOPMENT

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 呋喃糖环在生物学上的重要性怎么强调都不为过。这些部分被发现是核酸、细菌、寄生虫和真菌细胞壁多糖以及其他天然产物的成分。呋喃糖环的构象偏好很难确定，因为它们固有的灵活性；这些环可以采用各种包络和扭曲构象。GLYCAM06对吡喃糖环构象的预测准确度较高，但对呋喃糖环构象的预测尚需改进。3J偶合常数、NOE值等实验值可以用来识别和解决GLYCAM06对呋喃糖环构象的预测问题，使GLYCAM06能够准确预测呋喃糖环的构象。

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.