DEFINING FURANOSE RING CONFORMATIONS & FORCE FIELD DEVELOPMENT

University Of Georgia, Athens GA

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Abstract

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.