Understanding plant biomass via computational modeling
Plant biomass, especially wood, has been used for structural materials since ancient times. It
is also showing great potential for new structural materials and it is the major feedstock for …
is also showing great potential for new structural materials and it is the major feedstock for …
Hydrophobic functionalization reactions of structured cellulose nanomaterials: Mechanisms, kinetics and in silico multi-scale models
Nanoscale-interfaced cellulose nanomaterials are extracted from polysaccharides, which
are widely available in nature, biocompatible and biodegradable. Moreover, the latter have …
are widely available in nature, biocompatible and biodegradable. Moreover, the latter have …
Molecular architecture of softwood revealed by solid-state NMR
Economically important softwood from conifers is mainly composed of the polysaccharides
cellulose, galactoglucomannan and xylan, and the phenolic polymer, lignin. The interactions …
cellulose, galactoglucomannan and xylan, and the phenolic polymer, lignin. The interactions …
Hydrogen-bonding network and OH stretch vibration of cellulose: comparison of computational modeling with polarized IR and SFG spectra
CM Lee, JD Kubicki, B Fan, L Zhong… - The Journal of …, 2015 - ACS Publications
Hydrogen bonds play critical roles in noncovalent directional interactions determining the
crystal structure of cellulose. Although diffraction studies accurately determined the …
crystal structure of cellulose. Although diffraction studies accurately determined the …
The shape of native plant cellulose microfibrils
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 …
wall molecular architecture and conversion of cellulose into biofuels. Only recently has it …
Cellulose structural polymorphism in plant primary cell walls investigated by high-field 2D solid-state NMR spectroscopy and density functional theory calculations
The native cellulose of bacterial, algal, and animal origins has been well studied structurally
using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to …
using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to …
Effects of xylan side-chain substitutions on xylan–cellulose interactions and implications for thermal pretreatment of cellulosic biomass
Lignocellulosic biomass is mainly constituted by cellulose, hemicellulose, and lignin and
represents an important resource for the sustainable production of biofuels and green …
represents an important resource for the sustainable production of biofuels and green …
Unique Aspects of the Structure and Dynamics of Elementary Iβ Cellulose Microfibrils Revealed by Computational Simulations
The question of how many chains an elementary cellulose microfibril contains is critical to
understanding the molecular mechanism (s) of cellulose biosynthesis and regulation. Given …
understanding the molecular mechanism (s) of cellulose biosynthesis and regulation. Given …
Direct Determination of Hydroxymethyl Conformations of Plant Cell Wall Cellulose Using 1H Polarization Transfer Solid-State NMR
In contrast to the well-studied crystalline cellulose of microbial and animal origins, cellulose
in plant cell walls is disordered due to its interactions with matrix polysaccharides. Plant cell …
in plant cell walls is disordered due to its interactions with matrix polysaccharides. Plant cell …
A density functional theory study on the shape of the primary cellulose microfibril in plants: effects of C6 exocyclic group conformation and H-bonding
H Yang, JD Kubicki - Cellulose, 2020 - Springer
Periodic planewave and molecular cluster density functional theory (DFT) calculations were
performed on three potential arrangements of 18 chain chain cellulose microfibrils (CMFs) …
performed on three potential arrangements of 18 chain chain cellulose microfibrils (CMFs) …