title: Mechanism of lignin inhibition of enzymatic biomass deconstruction.
abstract: BACKGROUND
  The conversion of plant biomass to ethanol via enzymatic cellulose hydrolysis offers a potentially sustainable route to biofuel production. However, the inhibition of enzymatic activity in pretreated biomass by lignin severely limits the efficiency of this process.
  
  
  RESULTS
  By performing atomic-detail molecular dynamics simulation of a biomass model containing cellulose, lignin, and cellulases (TrCel7A), we elucidate detailed lignin inhibition mechanisms. We find that lignin binds preferentially both to the elements of cellulose to which the cellulases also preferentially bind (the hydrophobic faces) and also to the specific residues on the cellulose-binding module of the cellulase that are critical for cellulose binding of TrCel7A (Y466, Y492, and Y493).
  
  
  CONCLUSIONS
  Lignin thus binds exactly where for industrial purposes it is least desired, providing a simple explanation of why hydrolysis yields increase with lignin removal.
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, 37831 Oak Ridge, TN USA ; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, 61801 Urbana, IL USA.
authors.forename: Josh V
authors.initials: JV
authors.lastname: Vermaas
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, 37831 Oak Ridge, TN USA.
authors.forename: Loukas
authors.initials: L
authors.lastname: Petridis
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, 37831 Oak Ridge, TN USA ; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, 37996 Knoxville, TN USA.
authors.forename: Xianghong
authors.initials: X
authors.lastname: Qi
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, 37831 Oak Ridge, TN USA ; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, 37996 Knoxville, TN USA.
authors.forename: Roland
authors.initials: R
authors.lastname: Schulz
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, 37831 Oak Ridge, TN USA.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Lindner
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, 37831 Oak Ridge, TN USA ; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, 37996 Knoxville, TN USA ; University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics, P.O.Box 2008, Oak Ridge, TN 37831-6309 USA.
authors.forename: Jeremy C
authors.initials: JC
authors.lastname: Smith
keywords: Biofuel; Cel7A; Cellulose crystallinity; Lignin