Quantum Calculations on Plant Cell Wall Component Interactions

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

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)485-495
Number of pages11
JournalInterdisciplinary sciences, computational life sciences
Issue number3
StatePublished - Sep 1 2019

All Science Journal Classification (ASJC) codes

  • Biochemistry, Genetics and Molecular Biology(all)
  • Computer Science Applications
  • Health Informatics


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