Quantum Calculations on Plant Cell Wall Component Interactions.
Publication/Presentation Date
9-1-2019
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 H
Volume
11
Issue
3
First Page
485
Last Page
495
ISSN
1867-1462
Published In/Presented At
Yang, H., Watts, H. D., Gibilterra, V., Weiss, T. B., Petridis, L., Cosgrove, D. J., & Kubicki, J. D. (2019). Quantum Calculations on Plant Cell Wall Component Interactions. Interdisciplinary sciences, computational life sciences, 11(3), 485–495. https://doi.org/10.1007/s12539-018-0293-4
Disciplines
Medicine and Health Sciences
PubMedID
29582245
Department(s)
Fellows and Residents
Document Type
Article