A density functional theory study on the shape of the primary cellulose microfibril in plants: effects of C6 exocyclic group conformation and H-bonding

Probing cellulose structures with vibrational spectroscopy

(2019) Mohamadamin Makarem et al.   CELLULOSE

Simulations of Cellulose Synthesis Initiation and Termination in Bacteria

(2019) Hui Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct Determination of Hydroxymethyl Conformations of Plant Cell Wall Cellulose Using 1H Polarization Transfer Solid-State NMR

(2018) Pyae Phyo et al.   BIOMACROMOLECULES

An evaluation of the structures of cellulose generated by the CHARMM force field: comparisons to in planta cellulose

(2018) Daniel P. Oehme et al.   CELLULOSE

Nanoscale structure, mechanics and growth of epidermal cell walls

(2018) Daniel J Cosgrove   CURRENT OPINION IN PLANT BIOLOGY

The Shape of Native Plant Cellulose Microfibrils

(2018) James D. Kubicki et al.   Scientific Reports

Structure/function relationships in the rosette cellulose synthesis complex illuminated by an evolutionary perspective

(2018) Candace H. Haigler et al.   CELLULOSE

Stable, metastable and unstable cellulose solutions

(2017) Marta Gubitosi et al.   Royal Society Open Science

Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations

(2016) Tuo Wang et al.   BIOMACROMOLECULES

Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR

(2016) Thomas J. Simmons et al.   Nature Communications

Comparative Structural and Computational Analysis Supports Eighteen Cellulose Synthases in the Plant Cellulose Synthesis Complex

(2016) B. Tracy Nixon et al.   Scientific Reports

Diffraction evidence for the structure of cellulose microfibrils in bamboo, a model for grass and cereal celluloses

(2015) Lynne H. Thomas et al.   BMC PLANT BIOLOGY

Probing crystallinity of never-dried wood cellulose with Raman spectroscopy

(2015) Umesh P. Agarwal et al.   CELLULOSE

How Cellulose Elongates—A QM/MM Study of the Molecular Mechanism of Cellulose Polymerization in Bacterial CESA

(2015) Hui Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

WAXSiS: a web server for the calculation of SAXS/WAXS curves based on explicit-solvent molecular dynamics

(2015) Christopher J. Knight et al.   NUCLEIC ACIDS RESEARCH

A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers

(2015) Venu Gopal Vandavasi et al.   PLANT PHYSIOLOGY

Validating Solution Ensembles from Molecular Dynamics Simulation by Wide-Angle X-ray Scattering Data

(2014) Po-chia Chen et al.   BIOPHYSICAL JOURNAL

Constraints on $${\rm I}\beta$$ I β cellulose twist from DFT calculations of $$^{13}\hbox {C}$$ 13 C NMR chemical shifts

(2014) Oleg E. Shklyaev et al.   CELLULOSE

TheArabidopsisCellulose Synthase Complex: A Proposed Hexamer of CESA Trimers in an Equimolar Stoichiometry

(2014) Joseph L. Hill et al.   PLANT CELL

A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size

(2013) Heath D. Watts et al.   CELLULOSE

Molecular dynamics simulation study of xyloglucan adsorption on cellulose surfaces: effects of surface hydrophobicity and side-chain variation

(2013) Zhen Zhao et al.   CELLULOSE

Cellulose Biosynthesis: Counting the Chains

(2013) M. C. Jarvis   PLANT PHYSIOLOGY

Pectin–Cellulose Interactions in the Arabidopsis Primary Cell Wall from Two-Dimensional Magic-Angle-Spinning Solid-State Nuclear Magnetic Resonance

(2012) Tuo Wang et al.   BIOCHEMISTRY

Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose

(2012) James D. Kubicki et al.   CELLULOSE

Structure and Interactions of Plant Cell-Wall Polysaccharides by Two- and Three-Dimensional Magic-Angle-Spinning Solid-State NMR

(2011) Marilú Dick-Pérez et al.   BIOCHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers

(2011) Heath D. Watts et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Nanostructure of cellulose microfibrils in spruce wood

(2011) A. N. Fernandes et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

What Do We Really Know about Cellulose Biosynthesis in Higher Plants?

(2010) Gea Guerriero et al.   Journal of Integrative Plant Biology

Theoretical investigations of 13C chemical shifts in glucose, cellobiose, and native cellulose by quantum chemistry calculations

(2009) Shinji Suzuki et al.   JOURNAL OF MOLECULAR STRUCTURE

A Multi-standard Approach for GIAO13C NMR Calculations

(2009) Ariel M. Sarotti et al.   JOURNAL OF ORGANIC CHEMISTRY

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose Iβ

(2008) Yoshiharu Nishiyama et al.   BIOMACROMOLECULES