Molecular simulation as a tool for studying lignin

Authors

  • Amandeep K. Sangha,

    1. UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6309
    2. BioEnergy Science Center, Oak Ridge, TN
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  • Loukas Petridis,

    1. UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6309
    2. BioEnergy Science Center, Oak Ridge, TN
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  • Jeremy C. Smith,

    1. UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6309
    2. BioEnergy Science Center, Oak Ridge, TN
    3. Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, M407 Walters Life Sciences, 1414 Cumberland Avenue, Knoxville, TN 37996
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  • Angela Ziebell,

    Corresponding author
    1. National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO 80401-3393
    2. BioEnergy Science Center, Golden, CO
    • National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO 80401-3393
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  • Jerry M. Parks

    Corresponding author
    1. UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6309
    2. BioEnergy Science Center, Oak Ridge, TN
    • UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6309
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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. © 2011 American Institute of Chemical Engineers Environ Prog, 2012

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