The Shape of Native Plant Cellulose Microfibrils

Scientific Reports
James D KubickiDaniel J Cosgrove

Abstract

Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into biofuels. Only recently has it been determined that these cellulose microfibrils are composed of 18 cellulose chains rather than 36 polymers arranged in a diamond-shaped pattern. This study uses density functional theory calculations to model three possible habits for the 18-chain microfibril and compares the calculated energies, structures, 13C NMR chemical shifts and WAXS diffractograms of each to evaluate which shape is most probable. Each model is capable of reproducing experimentally-observed data to some extent, but based on relative theoretical energies and reasonable reproduction of all variables considered, a microfibril based on 5 layers in a 34443 arrangement is predicted to be the most probable. A habit based on a 234432 arrangement is slightly less favored, and a 6 × 3 arrangement is considered improbable.

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Citations

Feb 23, 2020·Annual Review of Plant Biology·Charles T Anderson, Joseph J Kieber
May 12, 2020·Frontiers in Plant Science·Bo SongShi-You Ding
Jul 11, 2020·Science·Pallinti PurushothamJochen Zimmer
Sep 20, 2020·Nature Communications·Dan YeEnrique D Gomez
Nov 2, 2019·Nature Communications·Oliver M TerrettPaul Dupree
Nov 29, 2020·Nature Communications·Yu GaoJenny C Mortimer
Feb 18, 2021·Carbohydrate Polymers·Chi ZhangJan Carmeliet
Mar 9, 2021·Frontiers in Plant Science·Olga A ZabotinaRichard Weerts
Jul 23, 2021·Protoplasma·Martin FelhoferNotburga Gierlinger
Aug 9, 2021·Carbohydrate Polymers·Ali KhodayariDavid Seveno
Sep 14, 2021·Biomacromolecules·Lucas N TrentinMunir S Skaf
Sep 14, 2021·PLoS Computational Biology·Eric Behle, Adélaïde Raguin
Nov 5, 2020·Carbohydrate Polymers·Paavo A PenttiläJukka A Ketoja

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Methods Mentioned

BETA
X-ray
neutron diffraction
NMR

Software Mentioned

AMBER
POSCAR
WAXSiS
Vienna Ab - initio Simulation Package ( VASP
Gaussian
VASP
CRYSOL

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