Molecular Origins of Twist in Cellulose I-beta

Bu, L.; Himmel, M. E.; Crowley, M. F.

doi:10.1016/j.carbpol.2015.02.023

Title: Molecular Origins of Twist in Cellulose I-beta

Journal Article · Fri Jul 10 00:00:00 EDT 2015 · Carbohydrate Polymers

DOI:https://doi.org/10.1016/j.carbpol.2015.02.023· OSTI ID:1220634

Bu, L.; Himmel, M. E.; Crowley, M. F.

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1220634

Report Number(s):: NREL/JA-2700-63018

Journal Information:: Carbohydrate Polymers, Vol. 125

Country of Publication:: United States

Language:: English

References (43)

How Cellulose Stretches: Synergism between Covalent and Hydrogen Bonding Altaner, Clemens M.; Thomas, Lynne H.; Fernandes, Anwesha N. Biomacromolecules, Vol. 15, Issue 3 https://doi.org/10.1021/bm401616n	journal	February 2014
Irreversible transformations of native celluloses, upon exposure to elevated temperatures Atalla, R. S.; Crowley, M. F.; Himmel, M. E. Carbohydrate Polymers, Vol. 100 https://doi.org/10.1016/j.carbpol.2013.06.007	journal	January 2014
Rotation of Cellulose Ribbons During Degradation with Fungal Cellulase Bowling, Andrew J.; Amano, Yoshihiko; Lindstrom, Robert Cellulose, Vol. 8, Issue 1, p. 91-97 https://doi.org/10.1023/A:1016660621440	journal	March 2001
CHARMM: The biomolecular simulation program Brooks, B. R.; Brooks, C. L.; Mackerell, A. D. Journal of Computational Chemistry, Vol. 30, Issue 10 https://doi.org/10.1002/jcc.21287	journal	July 2009
Restructuring the Crystalline Cellulose Hydrogen Bond Network Enhances Its Depolymerization Rate Chundawat, Shishir P. S.; Bellesia, Giovanni; Uppugundla, Nirmal Journal of the American Chemical Society, Vol. 133, Issue 29 https://doi.org/10.1021/ja2011115	journal	July 2011
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
Macromolecular and supramolecular chirality: a twist in the polymer tales: Macromolecular and supramolecular chirality de Bruin, Alexander G.; Barbour, Michele E.; Briscoe, Wuge H. Polymer International, Vol. 63, Issue 2 https://doi.org/10.1002/pi.4639	journal	November 2013
Ab Initio Study of Molecular Interactions in Cellulose Iα Devarajan, Ajitha; Markutsya, Sergiy; Lamm, Monica H. The Journal of Physical Chemistry B, Vol. 117, Issue 36 https://doi.org/10.1021/jp406266u	journal	August 2013
The Shape and Size Distribution of Crystalline Nanoparticles Prepared by Acid Hydrolysis of Native Cellulose Elazzouzi-Hafraoui, Samira; Nishiyama, Yoshiharu; Putaux, Jean-Luc Biomacromolecules, Vol. 9, Issue 1 https://doi.org/10.1021/bm700769p	journal	January 2008
Nanostructure of cellulose microfibrils in spruce wood Fernandes, A. N.; Thomas, L. H.; Altaner, C. M. Proceedings of the National Academy of Sciences, Vol. 108, Issue 47 https://doi.org/10.1073/pnas.1108942108	journal	November 2011
Electron (charge) density studies of cellulose models French, Alfred D.; Concha, Monica; Dowd, Michael K. Cellulose, Vol. 21, Issue 2 https://doi.org/10.1007/s10570-013-0042-0	journal	September 2013
Optically Active Polysilanes. Ten Years of Progress and New Polymer Twist for Nanoscience and Nanotechnology Fujiki, Michiya; Koe, Julian Robert; Terao, Ken Polymer Journal, Vol. 35, Issue 4 https://doi.org/10.1295/polymj.35.297	journal	April 2003
Additive empirical force field for hexopyranose monosaccharides Guvench, Olgun; Greene, Shannon N.; Kamath, Ganesh Journal of Computational Chemistry, Vol. 29, Issue 15 https://doi.org/10.1002/jcc.21004	journal	November 2008
Unraveling Cellulose Microfibrils: A Twisted Tale: Unraveling Cellulose Microfibrils Hadden, Jodi A.; French, Alfred D.; Woods, Robert J. Biopolymers, Vol. 99, Issue 10 https://doi.org/10.1002/bip.22279	journal	July 2013
Effect of microfibril twisting on theoretical powder diffraction patterns of cellulose Iβ Hadden, Jodi A.; French, Alfred D.; Woods, Robert J. Cellulose, Vol. 21, Issue 2 https://doi.org/10.1007/s10570-013-0051-z	journal	September 2013
Atomic force microscopy and transmission electron microscopy of cellulose from Micrasterias denticulata; evidence for a chiral helical microfibril twist Hanley, Shaune J.; Revol, Jean-Francois; Godbout, Louis Cellulose, Vol. 4, Issue 3, p. 209-220 https://doi.org/10.1023/A:1018483722417	journal	January 1997
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 Hansen, Halvor S.; Hünenberger, Philippe H. Journal of Computational Chemistry, Vol. 32, Issue 6 https://doi.org/10.1002/jcc.21675	journal	November 2010
CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates, and Inositol Hatcher, Elizabeth R.; Guvench, Olgun; MacKerell, Alexander D. Journal of Chemical Theory and Computation, Vol. 5, Issue 5 https://doi.org/10.1021/ct9000608	journal	April 2009
New faster CHARMM molecular dynamics engine Hynninen, Antti-Pekka; Crowley, Michael F. Journal of Computational Chemistry, Vol. 35, Issue 5 https://doi.org/10.1002/jcc.23501	journal	December 2013
Cellulose stacks up Jarvis, Mike Nature, Vol. 426, Issue 6967 https://doi.org/10.1038/426611a	journal	December 2003
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
Origin of chiral interactions in cellulose supra-molecular microfibrils Khandelwal, Mudrika; Windle, Alan Carbohydrate Polymers, Vol. 106 https://doi.org/10.1016/j.carbpol.2014.01.050	journal	June 2014
Characterization of crystalline cellulose in biomass: Basic principles, applications, and limitations of XRD, NMR, IR, Raman, and SFG Kim, Seong H.; Lee, Christopher M.; Kafle, Kabindra Korean Journal of Chemical Engineering, Vol. 30, Issue 12 https://doi.org/10.1007/s11814-013-0162-0	journal	October 2013
GLYCAM06: A generalizable biomolecular force field. Carbohydrates: GLYCAM06 Kirschner, Karl N.; Yongye, Austin B.; Tschampel, Sarah M. Journal of Computational Chemistry, Vol. 29, Issue 4 https://doi.org/10.1002/jcc.20820	journal	September 2007
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations Kr�utler, Vincent; van Gunsteren, Wilfred F.; H�nenberger, Philippe H. Journal of Computational Chemistry, Vol. 22, Issue 5 https://doi.org/10.1002/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V	journal	January 2001
Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose Kubicki, James D.; Mohamed, Mohamed Naseer-Ali; Watts, Heath D. Cellulose, Vol. 20, Issue 1 https://doi.org/10.1007/s10570-012-9838-6	journal	February 2013
Quantum mechanical calculations on cellulose–water interactions: structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose Kubicki, James D.; Watts, Heath D.; Zhao, Zhen Cellulose, Vol. 21, Issue 2 https://doi.org/10.1007/s10570-013-0029-x	journal	August 2013
Synchrotron X-ray structures of cellulose Iβ and regenerated cellulose II at ambient temperature and 100 K Langan, Paul; Sukumar, Narayanasami; Nishiyama, Yoshiharu Cellulose, Vol. 12, Issue 6 https://doi.org/10.1007/s10570-005-9006-3	journal	September 2005
Ab Initio Studies of Cellulose I: Crystal Structure, Intermolecular Forces, and Interactions with Water Li, Yan; Lin, Milo; Davenport, James W. The Journal of Physical Chemistry C, Vol. 115, Issue 23 https://doi.org/10.1021/jp2006759	journal	May 2011
A new GROMOS force field for hexopyranose-based carbohydrates Lins, Roberto D.; Hünenberger, Philippe H. Journal of Computational Chemistry, Vol. 26, Issue 13 https://doi.org/10.1002/jcc.20275	journal	January 2005
A critical assessment of unbalanced surface stresses as the mechanical origin of twisting and scrolling of polymer crystals Lotz, Bernard; Cheng, Stephen Z. D. Polymer, Vol. 46, Issue 3 https://doi.org/10.1016/j.polymer.2004.07.042	journal	January 2005
Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields Matthews, James F.; Beckham, Gregg T.; Bergenstråhle-Wohlert, Malin Journal of Chemical Theory and Computation, Vol. 8, Issue 2 https://doi.org/10.1021/ct2007692	journal	January 2012
High-Temperature Behavior of Cellulose I Matthews, James F.; Bergenstråhle, Malin; Beckham, Gregg T. The Journal of Physical Chemistry B, Vol. 115, Issue 10 https://doi.org/10.1021/jp1106839	journal	March 2011
Computer simulation studies of microcrystalline cellulose Iβ Matthews, James F.; Skopec, Cathy E.; Mason, Philip E. Carbohydrate Research, Vol. 341, Issue 1 https://doi.org/10.1016/j.carres.2005.09.028	journal	January 2006
Simulation of activation free energies in molecular systems Neria, Eyal; Fischer, Stefan; Karplus, Martin The Journal of Chemical Physics, Vol. 105, Issue 5 https://doi.org/10.1063/1.472061	journal	August 1996
Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction Nishiyama, Yoshiharu; Langan, Paul; Chanzy, Henri Journal of the American Chemical Society, Vol. 124, Issue 31 https://doi.org/10.1021/ja0257319	journal	August 2002
Crystal Structure and Hydrogen Bonding System in Cellulose I _α from Synchrotron X-ray and Neutron Fiber Diffraction Nishiyama, Yoshiharu; Sugiyama, Junji; Chanzy, Henri Journal of the American Chemical Society, Vol. 125, Issue 47 https://doi.org/10.1021/ja037055w	journal	November 2003
Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations Paavilainen, Sami; Róg, Tomasz; Vattulainen, Ilpo The Journal of Physical Chemistry B, Vol. 115, Issue 14 https://doi.org/10.1021/jp111459b	journal	April 2011
Insights into Hydrogen Bonding and Stacking Interactions in Cellulose Parthasarathi, R.; Bellesia, G.; Chundawat, S. P. S. The Journal of Physical Chemistry A, Vol. 115, Issue 49 https://doi.org/10.1021/jp203620x	journal	December 2011
Structure and Mechanical Behavior of Cellulose Nanofiber and Micro-Fibrils by Molecular Dynamics Simulation Saitoh, Ken-ichi; Ohno, Haruhiko; Matsuo, Syunichiro Soft Nanoscience Letters, Vol. 03, Issue 03 https://doi.org/10.4236/snl.2013.33011	journal	January 2013
Cellulose Synthesis in Higher Plants Somerville, Chris Annual Review of Cell and Developmental Biology, Vol. 22, Issue 1 https://doi.org/10.1146/annurev.cellbio.22.022206.160206	journal	November 2006
Theoretical Study of the Structural Stability of Molecular Chain Sheet Models of Cellulose Crystal Allomorphs Uto, Takuya; Mawatari, Sho; Yui, Toshifumi The Journal of Physical Chemistry B, Vol. 118, Issue 31 https://doi.org/10.1021/jp503535d	journal	July 2014
Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis Zhao, Zhen; Shklyaev, Oleg E.; Nili, Abdolmajid The Journal of Physical Chemistry A, Vol. 117, Issue 12 https://doi.org/10.1021/jp3089929	journal	March 2013

Similar Records

The molecular origins of twist in cellulose I-beta

Journal Article · Wed Jul 01 00:00:00 EDT 2015 · Carbohydrate Polymers · OSTI ID:1220634

Bu, Lintao; Himmel, Michael E.; Crowley, Michael F.

The molecular origins of twist in cellulose I-beta

Journal Article · Wed Jul 01 00:00:00 EDT 2015 · Carbohydrate Polymers · OSTI ID:1220634

Bu, Lintao; Himmel, Michael E; Crowley, Michael F

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

Journal Article · Wed Sep 24 00:00:00 EDT 2014 · Cellulose · OSTI ID:1220634

Shklyaev, Oleg E.; Kubicki, James D.; Watts, Heath D.; +1 more

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
cellulose
twist
modeling
dynamics
microfibril
cell wall

Title: Molecular Origins of Twist in Cellulose I-beta

Citation Formats

References (43)

Similar Records

Related Subjects