Hydration of cellobiose: Structure and dynamics of cellobiose -(H 2O) n, n = 5-25

Madeleine Pincu*, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Solvation of β-cellobiose isomers, cis and trans, in increasingly larger water clusters, is examined here by means of ab initio dynamics. A previously suggested hydration motif, based on a cluster with 2 waters, provides a stable nucleation center for growth of the larger cluster. Key results: (a) the cis form is energetically favored throughout the cluster size range; (b) cis conformer exhibits surfactant properties while (c) trans is better enveloped by water. Water organization at the sugar surface, is significantly different in the two isomers. Rotamer transitions, observed in the isolated sugar at 300 K, are inhibited by the incomplete hydration shell.

Original languageEnglish
Pages (from-to)52-58
Number of pages7
JournalChemical Physics Letters
Volume531
DOIs
StatePublished - 2 Apr 2012

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