Potential of mean force for separation of the repeating units in cellulose and hemicellulose

Suma Peri, M. Nazmul Karim, Rajesh Khare

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


As a first step toward understanding the energetics of removal of cello-oligomers from the cellulose surface, we have performed umbrella sampling calculations to determine the free energy required for separation of repeating units of cellulose and hemicellulose from each other. Molecular dynamics (MD) simulations were performed for both the stacked and non-stacked arrangements of the cellobiose pair system and the xylobiose pair system. These stacked and non-stacked arrangements were taken as representative systems for the crystalline and amorphous domains in cellulose and hemicellulose. In addition, similar calculations were also carried out to determine the energetics involved in the separation of the cellobiose-xylobiose molecule pair in the non-stacked arrangement. The potential of mean force profiles exhibit a single minimum in all cases and are qualitatively similar. Our results show that the location of the minimum as well as the depth of the well can be correlated with the size of the disaccharide molecules.

Original languageEnglish
Pages (from-to)867-871
Number of pages5
JournalCarbohydrate Research
Issue number6
StatePublished - May 1 2011


  • Cellobiose
  • Disaccharides
  • Molecular dynamics simulations
  • Potential of mean force
  • Umbrella sampling
  • Xylobiose


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