Two aspects of simulating disorder
Forskningsoutput: Avhandling › Licentiatavhandling
Histatin 5, an intrinsically disordered protein (IDP) found in the saliva, has been investigated in two studies, and in two different perspectives. In the first study, the structural properties of a conjugated histatin 5 fragment is characterized in an effort to explain its enhanced fungicidal properties. It was discovered that the conjugated molecule, spermidine, does not affect the conformation of the histatin 5 fragment, and that spermidine most likely protrudes from the protein and thus becomes more easily accessible for transport molecules. In the second study, histatin 5 was instead used as a model IDP to investigate the viability and accuracy of selected force fields used for simulating IDPs. The temperature dependence of the structural properties was studied, and it was concluded that the force fields for IDP simulations used in this study were not able to capture the temperature-induced structural changes of histatin 5.
|Enheter & grupper|
Ämnesklassifikation (UKÄ) – OBLIGATORISK
|Tilldelningsdatum||2019 maj 29|
|Status||Published - 2019 apr 15|
Structural Characterization of Histatin 5-Spermidine Conjugates: A Combined Experimental and Theoretical StudyStephanie Jephthah, Henriques, J., Cragnell, C., Puri, S., Edgerton, M. & Marie Skepö, 2017 jun 26, I : Journal of Chemical Information and Modeling. 57, 6, s. 1330-1341 12 s.
Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift