Chapter 4: Modeling the Cellulosome Using Multiscale Methods

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Deriving renewable liquid fuels from biomass using microbial conversion, which utilizes free enzymes or cellulosomes for degrading cell wall material to sugars, is an attractive solution for today's energy challenges. The study of the structure and mechanism of these large macromolecular complexes is an active and ongoing research topic worldwide, with the goal of finding ways to improve biomass conversion using cellulosomes. Here, we present methods for illuminating the structure and function of systems of this size and complexity using molecular modeling. We show examples of these methods as applied to a range of sizes and time scales from atomistic models of enzymatic modules to coarse-grained models of the entire cellulosomal complex of scaffold and enzymes. Normal mode analysis, fluctuations, hydrogen-bond analysis of enzymes, as well as sampling techniques for cellulosome assembly are described and the results presented. For example, the mechanism of the immunoglobulin-like module of GH9 proteins is shown to be determined largely by hydrogen bond networks, and the exact hydrogen bonds were identified. Finally, by using coarse-grained modeling and parameter scanning techniques, the assembly of cellulosomal complexes is shown to be dominated by their size and shape and not by their mass.

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 pages24
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-270-49148


  • biomass
  • cellulosomes
  • enzymes
  • hydrogen-bond


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