November 27, 2018Open Access

Systematic parameterization of lignin for the CHARMM force field

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Resumen

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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Vermaas et al. (Tue,) studied this question.

synapsesocial.com/papers/6a011dd04716aad0cc85efb0 https://doi.org/https://doi.org/10.1039/c8gc03209b

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