Abstract
Lignocellulosic biomass provides a sustainable source of sugars for biofuel and biomaterial
production. However, biomass resistance to degradation imposes difficulties for economical
conversion of plant carbohydrates to fermentable sugars. One of the key contributors
to recalcitrance is lignin. Understanding the properties of lignin macromolecules in the cell
wall matrix is useful for manipulating biomass structure to generate more easily degradable
biomass. Along with experimental techniques such as 2D-NMR and mass spectrometry, computational
techniques can be useful for characterizing the structural and energetic properties of
the biomass assembly and its individual constituents. Here, we provide a brief introduction to
lignin, review some of the recent, relevant scientific literature, and give our perspectives on the
role of molecular simulation in understanding lignin structure.
