Cell wall

Monomer

Organic chemistry

Lignocellulosic biomass

Agronomy

Biology

Biomass (ecology)

Force field (fiction)

Computational chemistry

Artificial intelligence

Hemicellulose

Chemistry

Cellulose

Lignin

Computer science

Depolymerization

Polymer

Biochemistry

Biophysical Journal

Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures.

Systematic Parameterization of Lignin for the Charmm Force Field