Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants?

@article{Lesch2015PeptidesIT,
  title={Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants?},
  author={Volker Lesch and Andreas Heuer and Vasileios A. Tatsis and Christian Holm and Jens Smiatek},
  journal={Physical chemistry chemical physics : PCCP},
  year={2015},
  volume={17 39},
  pages={
          26049-53
        }
}
We studied the stability of a small β-hairpin peptide under the influence of an aqueous 1-ethyl-3-methylimidazolium acetate ([EMIM](+)[ACE](-)) solution via all-atom molecular dynamics simulations in combination with metadynamics. Our free energy results indicate a denaturation of the peptide structure in the presence of the ionic liquid which is validated by a significant broadening of the end-to-end distance. The radial distribution functions between the ions and the peptide were used for the… CONTINUE READING