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Title: Systematic Parameterization of Lignin for the CHARMM Force Field

Abstract

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:
 [1];  [2];  [3];  [1];  [4]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Wisconsin, Madison, WI (United States)
  4. Univ. of Wisconsin, Madison, WI (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Great Lakes Bioenergy Research Center, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1495650
Alternate Identifier(s):
OSTI ID: 1484813; OSTI ID: 1502519; OSTI ID: 1506678
Report Number(s):
NREL/JA-2700-70925
Journal ID: ISSN 1463-9262; GRCHFJ
Grant/Contract Number:  
SC0018409; AC36-08GO2830; FWP ERKP752; TG-MCB09015; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Green Chemistry
Additional Journal Information:
Journal Volume: 21; Journal Issue: 1; Journal ID: ISSN 1463-9262
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
09 BIOMASS FUELS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; molecular dynamics; force field parameterization; lignin

Citation Formats

Vermaas, Josh V., Petridis, Loukas, Ralph, John, Crowley, Michael F., and Beckham, Gregg T. Systematic Parameterization of Lignin for the CHARMM Force Field. United States: N. p., 2018. 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 States. doi:10.1039/C8GC03209B.
Vermaas, Josh V., Petridis, Loukas, Ralph, John, Crowley, Michael F., and Beckham, Gregg T. Tue . "Systematic Parameterization of Lignin for the CHARMM Force Field". United States. doi:10.1039/C8GC03209B. https://www.osti.gov/servlets/purl/1495650.
@article{osti_1495650,
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 States},
year = {2018},
month = {11}
}

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Cited by: 8 works
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  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

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

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data
journal, July 2013

  • Huang, Lei; Roux, Benoît
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct4003477