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<p>The macromolecular architecture of plant secondary cell walls governs wood’s mechanical and biochemical properties, yet its natural intra-species variability remains poorly characterized. Here, we combined ¹³C solid-state NMR (ssNMR), multivariate statistical analysis, and molecular modeling to profile nanoscale structure across 13 genetically diverse <i>Populus trichocarpa</i> genotypes grown in ¹³C-enriched atmospheres. SsNMR-derived phenotypes spanning composition, structure, mobility, and inter-polymer proximities reveal a conserved architecture, with a subtle yet coordinated variation organizing into dominant structural and secondary mobility axes. A representative atomistic model captures these features and reproduces experimental metrics. Molecular dynamics simulations support a weak but consistent positive correlation between cellulose abundance and crystalline-like order, with interior cellulose chains enriched in <i>tg</i> (<i>trans–gauche</i>) conformations without expanding crystalline cores. Together, experiment and simulation reveal a genetically buffered, broadly conserved nanoscale architecture across genotypes, where subtle fine-tuning of cellulose bundling and matrix packing balances mechanical performance with biological function.</p>

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Conserved macromolecular architecture of poplar secondary cell walls revealed by ssNMR and atomistic modeling

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月2日

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  • Bennett Addison,
  • Malitha C. Dickwella Widanage,
  • Meagan F. Crowley,
  • Vivek S. Bharadwaj,
  • Lintao Bu,
  • Michael F. Crowley,
  • Anne E. Harman-Ware,
  • Peter N. Ciesielski

摘要

The macromolecular architecture of plant secondary cell walls governs wood’s mechanical and biochemical properties, yet its natural intra-species variability remains poorly characterized. Here, we combined ¹³C solid-state NMR (ssNMR), multivariate statistical analysis, and molecular modeling to profile nanoscale structure across 13 genetically diverse Populus trichocarpa genotypes grown in ¹³C-enriched atmospheres. SsNMR-derived phenotypes spanning composition, structure, mobility, and inter-polymer proximities reveal a conserved architecture, with a subtle yet coordinated variation organizing into dominant structural and secondary mobility axes. A representative atomistic model captures these features and reproduces experimental metrics. Molecular dynamics simulations support a weak but consistent positive correlation between cellulose abundance and crystalline-like order, with interior cellulose chains enriched in tg (trans–gauche) conformations without expanding crystalline cores. Together, experiment and simulation reveal a genetically buffered, broadly conserved nanoscale architecture across genotypes, where subtle fine-tuning of cellulose bundling and matrix packing balances mechanical performance with biological function.