Systematic Parameterization of Lignin for the CHARMM Force Field

Vermaas, Josh V.; Petridis, Loukas; Ralph, John; Crowley, Michael F.; Beckham, Gregg T.

doi:10.1039/C8GC03209B

Title: Systematic Parameterization of Lignin for the CHARMM Force Field

Journal Article · Tue Nov 27 00:00:00 EST 2018 · Green Chemistry

DOI:https://doi.org/10.1039/C8GC03209B· OSTI ID:1495650

Vermaas, Josh V. ^[1]; Petridis, Loukas ^[2]; Ralph, John ^[3]; Crowley, Michael F. ^[1]; Beckham, Gregg T. ^[4]

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)

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.

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Research Organization:: 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 Organization:: 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)

Grant/Contract Number:: SC0018409; AC36-08GO2830; FWP ERKP752; TG-MCB09015; AC05-00OR22725

OSTI ID:: 1495650

Alternate ID(s):: OSTI ID: 1484813; OSTI ID: 1502519; OSTI ID: 1506678

Report Number(s):: NREL/JA-2700-70925; GRCHFJ

Journal Information:: Green Chemistry, Vol. 21, Issue 1; ISSN 1463-9262

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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