Molecular simulation as a tool for studying lignin

Amandeep K. Sangha, Loukas Petridis, Jeremy C. Smith, Angela Ziebell, Jerry M. Parks

Research output: Contribution to journalArticleResearchpeer-review

37 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)47-54
Number of pages8
JournalEnvironmental Progress & Sustainable Energy
Issue number1
Publication statusPublished - 1 Apr 2012


  • biomass
  • molecular dynamics
  • quantum chemistry
  • recalcitrance

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