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

Tome, Luciana I. N. and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2012) Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution. Journal of Physical Chemistry B, 116 (6). pp. 1831-1842. ISSN 1520-6106 (https://doi.org/10.1021/jp209625e)

[thumbnail of Tome-etal-JPC-molecular-dynamics-simulation-studies]
Preview
 PDF. Filename: Tome_etal_JPC_molecular_dynamics_simulation_studies.pdf
Accepted Author Manuscript
Download (1MB)| Preview

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.

ORCID iDs

Tome, Luciana I. N., Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Gomes, Jose R. B. and Coutinho, Joao A. P.;
  • Item type:Article
    ID code:42553
    Dates:
    Date
    Event
    16 February 2012
    Published
    Notes:This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Langmuir, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jp209625e
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 14:22
    Last modified:11 Nov 2024 10:19
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42553
CORE (COnnecting REpositories)