Theoretical Chemistry

Lund University

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Carolina Cragnell, PhD Student

Research interest

In my research I study the behavior of intrinsically disordered proteins (IDPs), both in bulk solutions and in the proximity/interior of bilayers.

As model protein I use one short cationic peptide, the salivary protein Histatin 5, which has antibacterial and antifungal properties and participate in metal ion coordination. Other IDPs are studied as well in order to cover many different aspects of protein properties that can be found.

Scattering techniques such as SAXS and SANS as well as Monte Carlo simulations are used in this project.



  1. Assessing Structural and thermodynamical properties of IDP's through Synchrotron X-ray Scattering and Monte Carlo Simulations
    Cragnell, C., 2017, Lund University (Media-Tryck). 105 p.

    ThesisLicentiate Thesis

  2. Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered ProteinS Is Regulated through Zinc-Histidine Interactions
    Cragnell, C., Staby, L., Samuel Lenton, Kragelund, B. B. & Marie Skepö, 2019 Apr 30, In : Biomolecules. 9, 5, 168.

    Contribution to journalArticle

  3. Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
    Cragnell, C., Ellen Rieloff & Marie Skepö, 2018, In : Journal of Molecular Biology. 430, 16, p. 2478-2492

    Contribution to journalArticle

  4. Bovine β-casein has a polydisperse distribution ofequilibrium micelles
    Cragnell, C., Choi, J., Segad, M., Lee, S., L. Nilsson & M. Skepö, 2017 Sep 1, In : Food Hydrocolloids. 70, p. 65-68 4 p.

    Contribution to journalArticle

    Structural Characterization of Histatin 5-Spermidine Conjugates: A Combined Experimental and Theoretical Study


  5. Stephanie Jephthah, Henriques, J., Cragnell, C., Puri, S., Edgerton, M. & Marie Skepö, 2017 Jun 26, In : Journal of Chemical Information and Modeling. 57, 6, p. 1330-1341 12 p.

    Contribution to journalArticle

  6. Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment
    Henriques, J., Cragnell, C. & Marie Skepö, 2015, In : Journal of Chemical Theory and Computation. 11, 7, p. 3420-3431

    Contribution to journalArticle

  7. Coarse-grained modelling of the intrinsically disordered protein Histatin 5 in solution. Monte Carlo simulations in combination with SAXS.
    Cragnell, C., Durand, D., Cabane, B. & Marie Skepö, 2016, In : Proteins.

    Contribution to journalArticle

  8. Underlying mechanisms behind adhesion of fermented milk to packaging surfaces
    Cragnell, C., Hansson, K., Andersson, T., Bengt Jönsson & Marie Skepö, 2014, In : Journal of Food Engineering. 130, p. 52-59

    Contribution to journalArticle

  9. Self-association of a highly charged arginine-rich cell-penetrating peptide
    Giulio Tesei, Vazdar, M., Jensen, M. R., Cragnell, C., Mason, P. E., Heyda, J., Marie Skepö, Jungwirth, P. & Mikael Lund, 2017 Oct 24, In : Proceedings of the National Academy of Sciences of the United States of America. 114, 43, p. 11428-11433 6 p.

    Contribution to journalArticle

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carolina [dot] cragnell [at] teokem [dot] lu [dot] se