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Quantum Calculations on Plant Cell Wall Component Interactions

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Abstract

Density functional theory calculations were performed to assess the relative interaction energies of plant cell wall components: cellulose, xylan, lignin and pectin. Monomeric and tetramer linear molecules were allowed to interact in four different configurations for each pair of compounds. The M05-2X exchange-correlation functional which implicitly accounts for short- and mid-range dispersion was compared against MP2 and RI-MP2 to assess the reliability of the former for modeling van der Waals forces between these PCW components. Solvation effects were examined by modeling the interactions in the gas phase, in explicit H2O, and in polarized continuum models (PCM) of solvation. PCMs were used to represent water, methanol, and chloroform. The results predict the relative ranges of each type of interaction and when specific configurations will be strongly preferred. Structures and energies are useful as a basis for testing classical force fields and as guidance for coarse-grained models of PCWs.

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Abbreviations

DFT:

Density functional theory

PCW:

Plant cell wall

CMF:

Cellulose microfibril

C:

Cellulose constrained to the crystalline form

G:

Cellulose unconstrained

X:

Xylan

L:

Lignin

P:

Pectin

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Acknowledgements

This work was supported as part of The Center for LignoCellulose Structure and Formation, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0001090. This research was conducted with Advanced CyberInfrastructure computational resources provided by NERSC, The Institute for CyberScience at The Pennsylvania State University (http://ics.psu.edu), and the Texas Advanced Computing Center (TACC). Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US Department of Energy under Contract DE-AC05-00OR22725.

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Authors and Affiliations

  1. Department of Biology, The Pennsylvania State University, University Park, PA, 16802, USA

    Hui Yang & Daniel J. Cosgrove

  2. Department of Geological Sciences, University of Texas at El Paso, El Paso, TX, 79968, USA

    Heath D. Watts & James D. Kubicki

  3. Department of Geological Sciences, The Pennsylvania State University, University Park, PA, 16802, USA

    Virgil Gibilterra & T. Blake Weiss

  4. Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

    Loukas Petridis

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  1. Hui Yang
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Correspondence to James D. Kubicki.

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Yang, H., Watts, H.D., Gibilterra, V. et al. Quantum Calculations on Plant Cell Wall Component Interactions. Interdiscip Sci Comput Life Sci 11, 485–495 (2019). https://doi.org/10.1007/s12539-018-0293-4

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