title: Modeling lignin polymerization. I. Simulation model of dehydrogenation polymers.
abstract: Lignin is a heteropolymer that 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 beta-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 beta-O-4 bonds. These are cleaved in analytical methods used to study lignin composition, namely thioacidolysis and derivatization followed by reductive cleavage, under pulping conditions, and in some lignocellulosic biomass pretreatments.
authors.affiliation: Department of Plant Systems Biology, VIB, 9052 Ghent, Belgium.
authors.forename: Frederik R D
authors.initials: FR
authors.lastname: van Parijs
authors.forename: Kris
authors.initials: K
authors.lastname: Morreel
authors.forename: John
authors.initials: J
authors.lastname: Ralph
authors.forename: Wout
authors.initials: W
authors.lastname: Boerjan
authors.forename: Roeland M H
authors.initials: RM
authors.lastname: Merks
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D019281:Dimerization; D006865:Hydrogenation; D008031:Lignin / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular
chemical_list: D008031:Lignin
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