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United States Department of Agriculture

Agricultural Research Service

Title: Modeling the Feasibility of Intramolecular Dehydrodiferulate Formation in Grass Walls

item Hatfield, Ronald
item Ralph, John

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: July 11, 1998
Publication Date: N/A

Technical Abstract: There are numerous complex interactions among cell wall components that control plant wall structure and function. Understanding the molecular mechanisms underlying these interactions is critical to developing a clear picture of how specific wall components regulate structure and ultimately function of walls. Molecular modeling provides a means of predicting the feasibility of bond formation between macromolecules. We have used molecular modeling to help explore the feasibility of intramolecular cross- linking reactions involving wall bound ferulates. We modeled a ferulated arabinoxylan with two ferulates positioned along the backbone and the optimized structure generated using MM2 parameters. When ferulates were separated by >3 xylose residues, diferulate formation only occurs if the xylan backbone can relax allowing the two ferulates within spatial proximity for bonding. Where ferulates could overlap (< 3 xylose residues), ,one or both of the ferulates must rotate along the xylan backbone to be properly positioned for radical coupling. In both cases high energy barriers prevented the complete rotation to allow bond formation; therefore, formation of intramolecular dehydrodiferulates seem unlikely.

Last Modified: 4/19/2015
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