Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs

Unraveling Cellulose Microfibrils: A Twisted Tale

(2013) Jodi A. Hadden et al.   BIOPOLYMERS

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

(2013) Pan Chen et al.   CELLULOSE

Diffraction from nonperiodic models of cellulose crystals

(2012) Yoshiharu Nishiyama et al.   CELLULOSE

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

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

(2011) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Pan Chen et al.   MACROMOLECULES

Carbohydrate force fields

(2011) B. Lachele Foley et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

(2009) Olgun Guvench et al.   Journal of Chemical Theory and Computation

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

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

Anisotropic Elastic Properties of Cellulose Measured Using Inelastic X-ray Scattering

(2008) Imke Diddens et al.   MACROMOLECULES