Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution

Luciana I. N. Tome, Miguel Jorge, Jose R. B. Gomes, Joao A. P. Coutinho

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

Although the understanding of the influence of ionic liquids (ILs) on the solubility behavior of biomolecules in aqueous solutions is relevant for the design and optimization of novel biotechnological processes, the underlying molecular-level mechanisms are not yet consensual or clearly elucidated. In order to contribute to the understanding of the molecular interactions established between amino acids and ILs in aqueous media, classical molecular dynamics (MD) simulations were performed for aqueous solutions of five amino acids with different structural characteristics (glycine, alanine, valine, isoleucine, and glutamic acid) in the presence of 1-butyl-3-methylimidazolium bis(trifluoromethyl)sulfonyl imide. The results from MD simulations enable to relate the properties of the amino acids, namely their hydrophobicity, to the type and strength of their interactions with ILs in aqueous solutions and provide an explanation for the direction and magnitude of the solubility phenomena observed in [IL + amino acid + water] systems by a mechanism governed by a balance between competitive interactions of the IL cation, IL anion, and water with the amino acids.

LanguageEnglish
Pages1831-1842
Number of pages12
JournalJournal of Physical Chemistry B
Volume116
Issue number6
DOIs
Publication statusPublished - 16 Feb 2012

Fingerprint

Ionic Liquids
Ionic liquids
amino acids
Molecular dynamics
Amino acids
molecular dynamics
aqueous solutions
Amino Acids
acids
Computer simulation
liquids
simulation
interactions
solubility
Solubility
glutamic acid
Molecular interactions
Water
Isoleucine
imides

Keywords

  • molecular dynamics
  • simulation studies
  • interactions
  • ionic liquids
  • amino acids
  • aqueous solution
  • biomolecules
  • force-field
  • sodium
  • resolution
  • hexafluorophosphate
  • lipase
  • water
  • salt-solutions
  • green solvents
  • protein stability
  • mutual solubilities

Cite this

Tome, Luciana I. N. ; Jorge, Miguel ; Gomes, Jose R. B. ; Coutinho, Joao A. P. / Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution. In: Journal of Physical Chemistry B. 2012 ; Vol. 116, No. 6. pp. 1831-1842.
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Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution. / Tome, Luciana I. N.; Jorge, Miguel; Gomes, Jose R. B.; Coutinho, Joao A. P.

In: Journal of Physical Chemistry B, Vol. 116, No. 6, 16.02.2012, p. 1831-1842.

Research output: Contribution to journalArticle

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