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Title: Systematic parameterization of lignin for the CHARMM force field

We develop a comprehensive molecular mechanics force field for lignin and evaluate its performance in terms of thermodynamics and structure with respect to experimental observables. The developed force field can be used to model lignin polymers, including their covalent linkages to carbohydrates, and their interaction with other biomolecules.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3] ; ORCiD logo [1] ; ORCiD logo [4]
  1. Biosciences Center, National Renewable Energy Laboratory, Golden, USA
  2. UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, USA
  3. Department of Biochemistry and DOE Great Lakes Bioenergy Research Center, University of Wisconsin, Madison, USA
  4. Department of Biochemistry and DOE Great Lakes Bioenergy Research Center, University of Wisconsin, Madison, USA, National Bioenergy Center
Publication Date:
Grant/Contract Number:
SC0018409
Type:
Publisher's Accepted Manuscript
Journal Name:
Green Chemistry
Additional Journal Information:
Journal Name: Green Chemistry Journal Volume: 21 Journal Issue: 1; Journal ID: ISSN 1463-9262
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1484813

Vermaas, Josh V., Petridis, Loukas, Ralph, John, Crowley, Michael F., and Beckham, Gregg T.. Systematic parameterization of lignin for the CHARMM force field. United Kingdom: N. p., Web. doi:10.1039/C8GC03209B.
Vermaas, Josh V., Petridis, Loukas, Ralph, John, Crowley, Michael F., & Beckham, Gregg T.. Systematic parameterization of lignin for the CHARMM force field. United Kingdom. doi:10.1039/C8GC03209B.
Vermaas, Josh V., Petridis, Loukas, Ralph, John, Crowley, Michael F., and Beckham, Gregg T.. 2019. "Systematic parameterization of lignin for the CHARMM force field". United Kingdom. doi:10.1039/C8GC03209B.
@article{osti_1484813,
title = {Systematic parameterization of lignin for the CHARMM force field},
author = {Vermaas, Josh V. and Petridis, Loukas and Ralph, John and Crowley, Michael F. and Beckham, Gregg T.},
abstractNote = {We develop a comprehensive molecular mechanics force field for lignin and evaluate its performance in terms of thermodynamics and structure with respect to experimental observables. The developed force field can be used to model lignin polymers, including their covalent linkages to carbohydrates, and their interaction with other biomolecules.},
doi = {10.1039/C8GC03209B},
journal = {Green Chemistry},
number = 1,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {1}
}

Works referenced in this record:

Lignin Biosynthesis
journal, June 2003

Cell-wall carbohydrates and their modification as a resource for biofuels
journal, May 2008

The Cambridge Structural Database
journal, April 2016
  • Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179
  • DOI: 10.1107/S2052520616003954

Scalable molecular dynamics with NAMD
journal, January 2005
  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289

Lignin Biosynthesis and Structure
journal, May 2010
  • Vanholme, R.; Demedts, B.; Morreel, K.
  • Plant Physiology, Vol. 153, Issue 3, p. 895-905
  • DOI: 10.1104/pp.110.155119

Lignin Valorization: Improving Lignin Processing in the Biorefinery
journal, May 2014
  • Ragauskas, A. J.; Beckham, G. T.; Biddy, M. J.
  • Science, Vol. 344, Issue 6185, p. 1246843-1246843
  • DOI: 10.1126/science.1246843

Disruption of Mediator rescues the stunted growth of a lignin-deficient Arabidopsis mutant
journal, March 2014
  • Bonawitz, Nicholas D.; Kim, Jeong Im; Tobimatsu, Yuki
  • Nature, Vol. 509, Issue 7500, p. 376-380
  • DOI: 10.1038/nature13084