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Royal Society of Chemistry, Green Chemistry, 1(21), p. 109-122, 2019

DOI: 10.1039/c8gc03209b

Biophysical Society, Biophysical Journal, 3(112), p. 449a

DOI: 10.1016/j.bpj.2016.11.2405

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Systematic Parameterization of Lignin for the Charmm Force Field

Journal article published in 2017 by Josh V. Vermaas ORCID, Loukas Petridis ORCID, John Ralph ORCID, Gregg T. Beckham ORCID, Michael F. Crowley ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.