Diversity of potential hydrogen bonds in cellulose I revealed by molecular dynamics simulation

Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ

(2013) Christopher M. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields

(2012) James F. Matthews et al.   Journal of Chemical Theory and Computation

A molecular dynamics study of the thermal response of crystalline cellulose Iβ

(2011) Qiong Zhang et al.   CELLULOSE

Simulating infrared spectra and hydrogen bonding in cellulose Iβ at elevated temperatures

(2011) Vishal Agarwal et al.   JOURNAL OF CHEMICAL PHYSICS

Torsional Entropy at the Origin of the Reversible Temperature-Induced Phase Transition of Cellulose

(2011) Pan Chen et al.   MACROMOLECULES

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

Synchrotron X-ray fiber diffraction study on the thermal expansion behavior of cellulose crystals in tension wood of Japanese poplar in the low-temperature region

(2010) Hitomi Hidaka et al.   HOLZFORSCHUNG

A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers

(2010) Halvor S. Hansen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

X-ray diffraction study on the thermal expansion behavior of cellulose Iβ and its high-temperature phase

(2010) Masahisa Wada et al.   POLYMER DEGRADATION AND STABILITY

Structure and properties of the cellulose microfibril

(2009) Yoshiharu Nishiyama   JOURNAL OF WOOD SCIENCE

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

(2008) Yoshiharu Nishiyama et al.   BIOMACROMOLECULES

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation