In silico studies of crystalline cellulose and its degradation by enzymes

Acta Crystallogr D Biol Crystallogr. 2010 Nov;66(Pt 11):1184-8. doi: 10.1107/S0907444910029483. Epub 2010 Oct 20.

Abstract

In this report, the current state of computational studies on crystalline cellulose is reviewed. The discussion is focused on fully atomistic molecular-dynamics simulations as well as on other computational approaches which are relevant in the context of enzymatic degradation of cellulose. Finally, possible directions and necessary improvements for future computational studies in this challenging research field are summarized.

Publication types

  • Comparative Study
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Cellulase / metabolism*
  • Cellulose / chemistry*
  • Cellulose / metabolism*
  • Computational Biology*
  • Crystallography, X-Ray
  • Molecular Dynamics Simulation*
  • Neutron Diffraction

Substances

  • Cellulose
  • Cellulase