Comparison of the Simulations of Cellulosic Crystals with Three Carbohydrate Force Fields

Michael Crowley, Hitomi Miyamoto, Udo Schnupf, John Brady

Research output: Contribution to journalArticlepeer-review

14 Scopus Citations


Three independently developed molecular mechanics force fields for carbohydrates have been used to simulate a suite of small molecule analogs of cellulose for which crystal structures have been reported, as a test to determine which might be best for simulations of cellulose itself. Such evaluation is necessary since the reported cellulose crystal structure is not stable in molecular dynamics simulations with any available force field. The present simulations found that all three resulted in small deviations from the reported crystal structures, but that all were reasonably accurate and none was clearly superior to the others for the entire suite of structures examined.

Original languageAmerican English
Pages (from-to)17-23
Number of pages7
JournalCarbohydrate Research
StatePublished - 3 Mar 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier Ltd. All rights reserved.

NREL Publication Number

  • NREL/JA-2700-65898


  • Carbohydrate force fields
  • Conformational energy calculations
  • Molecular dynamics simulations
  • Molecular mechanics calculations


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