A Supramolecular Ice Growth Inhibitor

Ran Drori, Chao Li, Chunhua Hu, Paolo Raiteri, Andrew L. Rohl, Michael Ward, Bart Kahr

Research output: Contribution to journalArticle

Abstract

Safranine O, a synthetic dye, was found to inhibit growth of ice at millimolar concentrations with an activity comparable to that of highly evolved antifreeze glycoproteins. Safranine inhibits growth of ice crystals along the crystallographic a-axis, resulting in bipyramidal needles extended along the <0001> directions as well as and plane-specific thermal hysteresis (TH) activity. The interaction of safranine with ice is reversible, distinct from the previously reported behavior of antifreeze proteins. Spectroscopy and molecular dynamics indicate that safranine forms aggregates in aqueous solution at micromolar concentrations. Metadynamics simulations and aggregation theory suggested that as many as 30 safranine molecules were preorganized in stacks at the concentrations where ice growth inhibition was observed. The simulations and single-crystal X-ray structure of safranine revealed regularly spaced amino and methyl substituents in the aggregates, akin to the ice-binding site of antifreeze proteins. Collectively, these observations suggest an unusual link between supramolecular assemblies of small molecules and functional proteins.

Original languageEnglish (US)
Pages (from-to)13396-13401
Number of pages6
JournalJournal of the American Chemical Society
Volume138
Issue number40
DOIs
StatePublished - Oct 12 2016

Fingerprint

Growth Inhibitors
Ice
Antifreeze Proteins
Proteins
Glycoproteins
Molecules
Binding sites
Needles
Molecular Dynamics Simulation
Hysteresis
Molecular dynamics
Growth
Crystallization
Agglomeration
Dyes
safranine T
Single crystals
Spectroscopy
Spectrum Analysis
Coloring Agents

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

A Supramolecular Ice Growth Inhibitor. / Drori, Ran; Li, Chao; Hu, Chunhua; Raiteri, Paolo; Rohl, Andrew L.; Ward, Michael; Kahr, Bart.

In: Journal of the American Chemical Society, Vol. 138, No. 40, 12.10.2016, p. 13396-13401.

Research output: Contribution to journalArticle

Drori, R, Li, C, Hu, C, Raiteri, P, Rohl, AL, Ward, M & Kahr, B 2016, 'A Supramolecular Ice Growth Inhibitor', Journal of the American Chemical Society, vol. 138, no. 40, pp. 13396-13401. https://doi.org/10.1021/jacs.6b08267
Drori R, Li C, Hu C, Raiteri P, Rohl AL, Ward M et al. A Supramolecular Ice Growth Inhibitor. Journal of the American Chemical Society. 2016 Oct 12;138(40):13396-13401. https://doi.org/10.1021/jacs.6b08267
Drori, Ran ; Li, Chao ; Hu, Chunhua ; Raiteri, Paolo ; Rohl, Andrew L. ; Ward, Michael ; Kahr, Bart. / A Supramolecular Ice Growth Inhibitor. In: Journal of the American Chemical Society. 2016 ; Vol. 138, No. 40. pp. 13396-13401.
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