A computational study of hydration, solution structure, and dynamics in dilute carbohydrate solutions

Sau Lawrence Lee, Pablo G. Debenedetti, Jeffrey R. Errington

Research output: Contribution to journalArticle

155 Scopus citations

Abstract

We report results from a molecular simulation study of the structure and dynamics of water near single carbohydrate molecules (glucose, trehalose, and sucrose) at 0 and 30°C. The presence of a carbohydrate molecule has a number of significant effects on the microscopic water structure and dynamics. All three carbohydrates disrupt the tetrahedral arrangement of proximal water molecules and restrict their translational and rotational mobility. These destructuring effects and slow dynamics are the result of steric constraints imposed by the carbohydrate molecule and of the ability of a carbohydrate to form stable H bonds with water, respectively. The carbohydrates induce a pronounced decoupling between translational and rotational motions of proximal water molecules.

Original languageEnglish (US)
Article number204511
JournalJournal of Chemical Physics
Volume122
Issue number20
DOIs
StatePublished - May 22 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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