Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution
authors Tome, LIN; Jorge, M; Gomes, JRB; Coutinho, JAP
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY B
keywords FORCE-FIELD; MUTUAL SOLUBILITIES; PROTEIN STABILITY; GREEN SOLVENTS; SALT-SOLUTIONS; WATER; LIPASE; HEXAFLUOROPHOSPHATE; RESOLUTION; SODIUM
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.
publisher AMER CHEMICAL SOC
issn 1520-6106
year published 2012
volume 116
issue 6
beginning page 1831
ending page 1842
digital object identifier (doi) 10.1021/jp209625e
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000300274900012
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journal impact factor 3.146
5 year journal impact factor 3.101
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