Two aspects of simulating disorder

Forskningsoutput: AvhandlingLicentiatavhandling

Abstract

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.

Detaljer

Författare
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
  • Biofysik
Originalspråkengelska
KvalifikationLicentiat
Handledare/Biträdande handledare
Tilldelningsdatum2019 maj 29
UtgivningsortLund
Förlag
  • Printed in Sweden by Media-Tryck, Lund University
Tryckta ISBN978-91-7422-656-0
Elektroniska ISBN978-91-7422-657-7
StatusPublished - 2019 apr 15
PublikationskategoriForskning

Relaterad forskningsoutput

S. Jephthah, Staby, L., Kragelund, B. B. & M. Skepö, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2672-2683 12 s.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Stephanie 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: TidskriftsbidragArtikel i vetenskaplig tidskrift

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