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:
-
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of Wisconsin, Madison, WI (United States)
- Univ. of Wisconsin, Madison, WI (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Great Lakes Bioenergy Research Center (GLBRC), Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office (BETO); 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. https://doi.org/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. https://doi.org/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 = {Tue Nov 27 00:00:00 EST 2018},
month = {Tue Nov 27 00:00:00 EST 2018}
}
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