Quantum Calculations on Plant Cell Wall Component Interactions

Yang, Hui; Watts, Heath D.; Gibilterra, Virgil; Weiss, T. Blake; Petridis, Loukas; Cosgrove, Daniel J.; Kubicki, James D.

doi:10.1007/s12539-018-0293-4

Title: Quantum Calculations on Plant Cell Wall Component Interactions

Journal Article · 26 March 2018 · Interdisciplinary Sciences: Computational Life Sciences

DOI: https://doi.org/10.1007/s12539-018-0293-4 · OSTI ID:1474698

Yang, Hui ^[1]; Watts, Heath D. ^[2]; Gibilterra, Virgil ^[3]; Weiss, T. Blake ^[3]; Petridis, Loukas ^[4]; Cosgrove, Daniel J. ^[1]; Kubicki, James D. ^[2]

Pennsylvania State Univ., University Park, PA (United States). Dept. of Biology
Univ. of Texas, El Paso, TX (United States). Dept. of Geological Sciences
Pennsylvania State Univ., University Park, PA (United States). Dept. of Geological Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Molecular Biophysics

In this paper, 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. Finally, 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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0001090

OSTI ID:: 1474698

Journal Information:: Interdisciplinary Sciences: Computational Life Sciences, Vol. 11, Issue 3; ISSN 1913-2751

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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