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Modeling lignin polymerization. Part 1: simulation model of dehydrogenation polymers

Frederik R.D. van Parijs, Kris Morreel, John Ralph, Wout Boerjan*, and Roeland M.H. Merks* (*equal contributions). 2010. Modeling lignin polymerization. Part 1: simulation model of dehydrogenation polymers. Plant Physiology, 153, 1332-1344, doi:10.1104/pp.110.154468.

Lignin is a heteropolymer, which is thought to form in the cell wall by combinatorial radical coupling of monolignols. Here we present a simulation model of in vitro lignin polymerization, based on the combinatorial coupling theory, which allows us to predict the reaction conditions controlling the primary structure of lignin polymers. Our model predicts two controlling factors for the β-O-4-content of syringyl-guaiacyl lignins: the supply rate of monolignols and the relative amount of supplied sinapyl alcohol monomers. We have analyzed the in silico degradability of the resulting lignin polymers by cutting the resulting lignin polymers at β-O-4-bonds. These are cleaved in analytical methods used to study lignin composition, namely thioacidolysis and derivatization followed by reductive cleavage (DFRC), under pulping conditions, and in some lignocellulosic biomass pretreatments.  doi:10.1104/pp.110.154468

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