Lignin is primarily comprised of the 4-hydroxyphenylpropanoid monomers coniferyl alcohol (MG), sinapyl alcohol (MS) and p-coumaryl alcohol (MH). The �-O-4 linkage is the predominant linkage found in lignin. MG dimers with �-O-4 linkage were used as lignin proxies in this computational study to evaluate potential intermolecular interactions between lignin and proteins. �-O-4 dimers have two chiral centers and occur as four possible stereoisomers: (R,S)-�-O-4, (R,R)-�-O-4, (S,R)-�-O-4 and (S,S)-�-O-4. Density Functional theory (DFT) energy minimization method M052X/6-31+G(d) was used to determine favorable conformers of lignin and protein proxies as well as favorable interactions between these proxies. This method calculates the putative pi-pi interactions and H-bonds between proxies. The goal of this study is to develop efficient methods to study lignin-protein interactions in silico and ultimately to use these methods to design short peptide markers that interact strongly with lignin in plant cell walls. Strongly interacting peptides can be used to functionalize AFM tips or localize other tags for lignin visualization.

Computational study of lignin-protein non-covalent interactions

245th National Meeting (2013)

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