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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:
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:
Sponsoring Org.:
USDOE
OSTI Identifier:
1484813
Grant/Contract Number:  
SC0018409
Resource Type:
Journal Article: 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)
Country of Publication:
United Kingdom
Language:
English

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 Kingdom: N. p., 2019. 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. Wed . "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 = {Wed Jan 02 00:00:00 EST 2019},
month = {Wed Jan 02 00:00:00 EST 2019}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 27, 2019
Publisher's Accepted Manuscript

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Works referenced in this record:

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