University of Minnesota
University Relations

Minnesota Supercomputing Institute

Log out of MyMSI

Research Abstracts Online
January 2010 - March 2011

Main TOC ...... Next Abstract

University of Minnesota Twin Cities
College of Agricultural, Food, and Natural Resource Sciences
College of Science and Engineering
Department of Bioproducts and Biosystems Engineering

PI: Simo Sarkanen

Macromolecular Lignin Replication

Lignin, the second most abundant biopolymer (after cellulose), contributes prominently to cell-wall architecture in all vascular plants and trees. Macromolecular lignin configurations are inscribed in the sequences of inter-unit linkages are that formed during the dehydrogenative coupling of monolignols with the growing ends of lignin chains. This project is dedicated to investigating the proposition that lignin primary structure is preserved by a direct template polymerization mechanism during biosynthesis. The researchers have been using the M05-2X/6-31+G(d,p) level of density functional theory to extend our understanding of the ramifications of this working hypothesis. They have employed veratryl alcohol as a model for a monomer template residue in the native lignin macromolecular chain. The growing end of a new lignin chain has been represented by the vanillyl alcohol radical, which can undergo coupling with the radical derived from the chosen monomer precursor, coniferyl alcohol. Even in the absence of hydrogen bonding, the calculated stabilization energies resulting from the interactions of the vanillyl alcohol radical and coniferyl alcohol radical, respectively, with veratryl alcohol are equivalent in magnitude to the hydrogen bonding and aromatic stacking effects that stabilize the base pairs in DNA double-helices in aqueous solution.

Group Member

Yi-ru Chen, Research Associate