Molecular structure of dextran sulphate sodium in aqueous environment

Miao Yu, Hayley A. Every, Wim Jiskoot, Geert Jan Witkamp, Wim Buijs*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Here we propose a 3D-molecular structural model for dextran sulphate sodium (DSS) in a neutral aqueous environment based on the results of a molecular modelling study. The DSS structure is dominated by the stereochemistry of the 1,6-linked α-glucose units and the presence of two sulphate groups on each α-glucose unit. The structure of DSS can be best described as a helix with various patterns of di-sulphate substitution on the glucose rings. The presence of a side chain does not alter the 3D-structure of the linear main chain much, but affects the overall spatial dimension of the polymer. The simulated polymers have a diameter similar to or in some cases even larger than model α-hemolysin nano-pores for macromolecule transport in many biological processes, indicating a size-limited translocation through such pores. All results of the molecular modelling study are in line with previously reported experimental data. This study establishes the three-dimensional structure of DSS and summarizes the spatial dimension of the polymer, serving as the basis for a better understanding on the molecular level of DSS-involved electrostatic interaction processes with biological components like proteins and cell pores.

Original languageEnglish (US)
Pages (from-to)320-329
Number of pages10
JournalJournal of Molecular Structure
StatePublished - Mar 15 2018
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2017 Elsevier B.V.


  • Helix
  • Molecular mechanics
  • Molecular modelling
  • α-1,6-D-glucose polymer

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry


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