Atomistic, Macromolecular Model of the Populus Secondary Cell Wall Informed by Solid-State NMR: Article No. eadi7965

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Abstract

Plant secondary cell walls (SCWs) are composed of a heterogeneous interplay of three major biopolymers: cellulose, hemicelluloses, and lignin. Details regarding specific intermolecular interactions and higher-order architecture of the SCW superstructure remain ambiguous. Here, we use solid-state nuclear magnetic resonance (ssNMR) measurements to infer refined details about the structural configuration, intermolecular interactions, and relative proximity of all three major biopolymers within air-dried Populus wood. To enhance the utility of these findings and enable evaluation of hypotheses in a physics-based environment in silico, the NMR observables are articulated into an atomistic, macromolecular model for biopolymer assemblies within the plant SCW. Through molecular dynamics simulation, we quantitatively evaluate several variations of atomistic models to determine structural details that are corroborated by ssNMR measurements.
Original languageAmerican English
Number of pages13
JournalScience Advances
Volume10
Issue number1
DOIs
StatePublished - 2024

NREL Publication Number

  • NREL/JA-2800-86031

Keywords

  • molecular dynamics
  • molecular modeling
  • plant secondary walls
  • solid-state NMR

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