Chapter 2: Simulations of the Structure of Cellulose

James F. Matthews, Michael E. Himmel, John W. Brady

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

15 Scopus Citations


Cellulose is the homopolymer of (1→4)-β-D-glucose. The chemical composition of this polymer is simple, but understanding the conformation and packing of cellulose molecules is challenging. This chapter describes the structure of cellulose from the perspective of molecular mechanics simulations, including conformational analysis of cellobiose and simulations of hydrated cellulose Iβ with CSFF and GLYCAM06, two sets of force field parameters developed specifically for carbohydrates. Many important features observed in these simulations are sensitive to differences in force field parameters, giving rise to dramatically different structures. The structures and properties of non-naturally occurring cellulose allomorphs (II, III, and IV) are also discussed.

Original languageAmerican English
Title of host publicationComputational Modeling in Lignocellulosic Biofuel Production
Subtitle of host publicationACS Symposium Series, Vol. 1052
PublisherAmerican Chemical Society
Number of pages37
ISBN (Print)9780841225718
StatePublished - 14 Dec 2010

Publication series

NameACS Symposium Series
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

NREL Publication Number

  • NREL/CH-270-49147


  • allomorphs
  • cellulose
  • chemical composition
  • homopolymer


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